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GdO@C composite catalyst for enhanced hydrogen storage performance of Mg–La–Ni alloy J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-12 Jinming Liu, Hui Yong, Yang Zhao, Shuai Wang, Yiwan Chen, Baosheng Liu, Yanghuan Zhang, Jifan Hu
GdO@C composite catalyst synthesis was achieved through a novel chemical blowing carbonization method. Nano-sized GdO uniformly distributed throughout a high-surface-area, defect-laden carbon matrix translates to catalytic performance. To elucidate the influence of GdO@C doping on hydrogen storage, MgLaNi-GdO@C alloys were prepared by ball milling, and the hydrogen storage performance was evaluated
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Investigation of the performance and properties of ZnO/GO double-layer supercapacitor J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-11 Handan Büyükkürkçü, Ali Durmuş, Hakan Çolak, Rifat Kurban, Ertuğrul Şahmetlioğlu, Ercan Karaköse
Composite electrode material was formed by mixing reduced graphene oxide (rGO) and zinc oxide (ZnO) compound, using the Hummers and green synthesis methods, respectively. Of rGO powder, 10 g was mixed with 10%, 20% and 30% ZnO, and composite electrodes were obtained by using 10% binder. The energy storage performance and structural characteristics of the supercapacitor were evaluated by analyzing the
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Three dimensional porous magnesium aluminum hydrotalcite material doped with TiO2 and Al2O3 for fluoride removal J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-11 Ruicong Wang, Wencai Peng, Danqi Wang, Jichang Liu
At present, the increasingly serious fluorine pollution in water is an enormous threat to human health, therefore, a three-dimensional porous magnesium aluminum hydrotalcite material doped with TiO and AlO that can be used as defluorination material was synthesized by a green hydrothermal method and a series of comprehensive fluoride adsorption experiments were conducted in this study. The adsorption
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The concentration-dependent effect of NaOH on graphene oxide: Revisited as a reducing agent J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-11 Aruna Unnikrishnan, Libu K. Alexander
Prudent knowledge of the factors in the chemical synthesis of reduced graphene oxide (rGO) can provide a considerable impetus for the precise repeatability needed for the technological adoption of graphene nanocomposites. Sodium Hydroxide (NaOH) is a common ingredient in the synthesis of rGO. The paper presents a systematic study of the effect of NaOH concentration on graphene oxide (GO). The threshold
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A systematic first-principles investigation of the structural, electronic, optical, thermodynamic and transport properties of lead free pyrochlore oxides Q2Sb2O7 (Q= be, Ca, Sr) for low-Cost energy applications J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-11 Zeesham Abbas, Kisa Fatima, Shafaat Hussain Mirza, Hafiz Hamid Raza, Shoyebmohamad F. Shaikh, Amna Parveen
A systematic study has been performed on structural, optical and thermophysical properties of newly designed pyrochlore oxides QSbO (Q = Be, Ca, Sr) employing FP-LAPW based first-principles calculations. The GGA approach was used to treat exchange and correlation potentials. The investigated E-V plots reveals that SrSbO is the most stable structure compared to BeSbO/CaSbO. A direct energy bandgap of
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Construction of ternary Ni2P/ZIF-8/CdS composite for efficient photocatalytic hydrogen production and pollutant degradation: Accelerating separation of photogenerated carriers J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-11 Xinxin Gui, Yuting Zhou, Deng Pan, Han Li, Yanan Wang, Qian Liang, Man Zhou, Zhongyu Li
Constructing heterojunctions for efficient charge separation is a crucial method to boost photocatalytic activity. Initially, zeolitic imidazolate framework-8 (ZIF-8) nanoparticles were synthesized in situ on the surface of cadmium sulfide (CdS) nanoflowers, creating a novel ZIF-8/CdS composite material. Subsequently, a ternary NiP/ZIF-8/CdS composite was fabricated for photocatalytic hydrogen production
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Effect of Ca doping on Li ion conductivity of Ge and Ta doped garnet LLZO J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-07 Muktai Aote, A.V. Deshpande
The series LiGeLaCaZrTaO (x = 0, 0.05, 0.10, 0.15, 0.20) was prepared by conventional solid state reaction method with the sintering temperature of 1050 °C for 7.30 h by substituting Ca at the La site to increase the Li ion conductivity. The synergistic effects of Ca incorporation on LiGeLaZrTaO were studied using various structural and electrochemical analyses. X-ray diffraction, scanning electron
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Triselenasumanene-based organic molecules as donor and hole-transporting materials for next-generation solar cells J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-06 M. Pavithrakumar, K. Senthilkumar
The optoelectronic and charge transport properties of triselenasumanene-based organic molecules were studied using electronic structure calculations to explore their potential as a hole-transporting material (HTM) in perovskite solar cells (PSCs) and as electron donors in organic solar cells (OSCs). Based on the recently synthesized triselenasumanene (SESUM) molecule, nine molecules (SESUMX, where
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MOF-templated synthesis of ZnxCo1-xS nanocubes for efficient degradation of dyes by peroxymonosulfate activation J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-03 Nan Wang, Xiaofan Zhai, Yu Zhang, Quantong Jiang, Fubin Ma, Nazhen Liu, Peng Ju, Jizhou Duan, Baorong Hou
In this work, ZnCoS nanocubes were synthesized and templated by bimetallic metal organic framework (MOF), which showed highly efficient degradation of Methylene Blue (MB) by peroxymonosulfate (PMS) activation. The structure and surface characterization were subsequently analyzed by FESEM, XRD, BET and XPS, identifying the successful synthesis of ZnCoS. The best properties were obtained when equal mass
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Co, N, and P co-doped few-layer graphene derived from cobalt phthalocyanine-based covalent organic polymers as bifunctional electrocatalysts for overall water splitting J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-03 Yinlong Qiao, Qingguo Tang, Yuanhang Han, Xinhui Duan, Jinsheng Liang, Jian-Feng Sun
Water electrolysis is considered to be one of the most promising approaches for developing sustainable energy technologies, however, the high cost and lack of stability of traditional precious metal electrocatalysts have hindered the development of the field of water electrolysis. Covalent organic polymers have greater potential for the preparation of low-cost electrocatalysts with high efficiency
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Immobilization of Schiff base-Pd complex in mesoporous silica KIT-6 channels: A novel, green, recyclable, and highly versatile mesoporous catalyst for the carbon-carbon cross-coupling reaction J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-02 Manzar Akbari, Arash Ghorbani-Choghamarani, Hamid Aghavandi, Mohsen Nikoorazm, Bahman Tahmasbi
In this study, we developed an efficient and novel nanocatalyst by immobilizing Schiff base-Pd complex inside mesoporous silica KIT-6 channels, which were successfully synthesized by using a simple procedure. The catalytic activity of KIT-6@Schiff base-Pd was investigated in the synthesis of a wide variety of biphenyl derivatives. The N adsorption–desorption isotherms indicated the excellent Brunauer–Emmett–Teller
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Promotion of oxygen evolution through the modification of Co-O bond in spinel NiCo2O4 J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-03-01 Mingyue Ruan, Xialong Wei, Hongshan Chen, Lei Wang, Tianyi Li, Haonan Wang, Dong Yang, Mengting Guo
The coordination environment of magnetic ions in transition metal oxides has a significant impact on the oxygen evolution reaction (OER) activity. Herein, we synthesized inverse spinel oxide NiCoFeO (x = 0–1.5) on the nickel foam (NiCoFeO@NF) to explore the impact of Fe ions doping in Co site on OER activity. The electrochemical results indicate that the introduction of Fe ions drastically improved
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Temperature-dependent electronic, optical, and solar cell device properties of AlAs and AlSb semiconductors and their p-n homojunctions J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-28 Ramesh Mamindla, Manish K. Niranjan
AlSb and AlAs have attracted renewed interest in recent years as promising photovoltaic (PV) materials due to significant light absorption, eco-friendliness, and low cost. Here, density functional theory (DFT) in combination with the non-equilibrium Green's function method (NEGF) has been used to compute the temperature-dependent PV parameters of nanoscale AlSb and AlAs p-n junction solar cell devices
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Study of the spin-polarized electronic, exchange constant, and thermoelectric characteristics of spinels LiFe2(O/S)4 for spintronic and energy-harvesting applications J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-27 Sadia Nazir, N.A. Noor, Ramesh Sharma, M. Imran Rasheed, M. Ammar Yasir, Muhammad Aslam, Yousef Mohammed Alanazi
Spintronics is a rapidly developing field in advanced technology. It focuses on manipulating the spin of electrons to achieve high-speed data transfer, handling, and storage in order to enhance its capabilities. We conducted a systematic investigation of the ferromagnetism, electronic, and thermoelectric characteristics of spinel compounds LiFe(O/S). Our analysis for optimization demonstrates that
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Enhanced sonocatalytic activity of BaZrO3 by insertion of Fe3+ J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-24 Daiane Fernandes, Paola G. Hernandes, Mario L. Moreira, Cristiane W. Raubach, Pedro L.G. Jardim, Mateus M. Ferrer, Eduardo C. Moreira, Valmor R. Mastelaro, Sergio da S. Cava
In this study, samples Barium zirconate (BaZrO) with addition of Fe (4%-BZFO4 and 16%-BZFO16) were prepared by the microwave-assisted hydrothermal method and the sonocatalytic activity was explored for the first time. X-ray diffraction (XRD) was used to investigate the crystalline structure and confirms the cubic phase for all samples, with the crystallite size decreasing with increasing Fe concentration
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Enabling stable high-performance CoO-assisted Si@C anode via ball milling strategy J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-23 Dian Yang, Tianpeng Lv, Jian Song, Jizhang Chen, Li Hao, Liang Cui, Qinghua Tian
Developing sustainable and simple preparation methods of Si/C composites for lithium-ion battery anodes that are capable of delivering high performance is essential, but remains a challenge. In this work, a sustainable and simple ball milling coupled with carbonization method is developed to construct an advanced Si@Co@C composite anode with a characteristic structure. The structure-property correlations
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Investigation of optoelectronic and thermoelectric properties of novel BaCd2X2 (X = P, As, Sb) Zintl-phase for energy harvesting applications J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-23 A.I. Aljameel, Ghulam M. Mustafa, Bisma Younas, Hanof Dawas Alkhaldi, Fawziah Alhajri, G.I. Ameereh, N. Sfina, Ali S. Alshomrany, Q. Mahmood
The quest for new Zintl phases with promising thermoelectric properties has gained significant momentum recognitions to the precision of computational predictions. Our study presents an in-depth investigation of fundamental characteristics like structural, optoelectronic, optical, and transport aspects of BaCdX (X = P, As, Sb) Zintl compounds. The stability of all compounds is firmly established through
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Investigation of the mechanical characteristics and thermal behavior of a polymer matrix by addition of different graphene oxide nanosheets: A molecular dynamics simulation J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-23 Ata Yarahmadi, Mohammad Hashemian, Davood Toghraie, Reza Abedinzadeh, S. Ali Eftekhari
Molecular dynamics simulation (MDS) was applied to examine the effect of graphene oxide nanosheets (GONs) with different edges (armchair and zig-zag edges) on the mechanical behavior (MB) and thermal behavior (TB) of the base polymer matrix (PM). The physical quantities, such as the maximum stress on the samples, stress–strain diagram, ultimate strength (US), Young's modulus (YM), the order parameter
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Electronic, structure, mechanical, optical, and thermodynamic properties of double perovskite oxides Ba2ScAsO6 and Ba2ScSbO6: A first-principles study J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-22 Qi Dai, Qi-Qi Liang, Tian-Yu Tang, Hua-Xu Gao, Shi-Quan Wu, Yan-Lin Tang
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Lead-free Cs2InAsX6 (X = Cl, Br) halide double perovskites: A DFT perspective on their potential for sustainable energy applications J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-22 Muhammad Zafarullah Kazim, Naveed Raza, Shatha A. Aldaghfag, A. Dahshan, Khalil Ahmad, Muhammad Yasar, Mudassir Ishfaq, Muhammad Yaseen
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Hydrothermal synthesis of BaCeO3@rGO nanohybrid as electrode material for supercapacitor devices J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-22 Mahmood Ali, AlbandariW. Alrowaily, Nidhal Drissi, B.M. Alotaibi, Haifa A. Alyousef, A.M.A. Henaish
In recent years, supercapacitors attracted researchers as a potential replacement for electrochemical energy storage devices primarily because of their remarkable power density and significantly extended cycle life. This research focuses on synthesis of novel BaCeO and BaCeO@rGO nanohybrids fabricated via hydrothermal route for supercapacitor devices. Various physical and electrochemical analytical
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The local state of hydrogen atoms and proton transfer in the crystal structure of natural berborite, Be2(BO3)(OH)‧H2O: Low-temperature single crystal X-ray analysis, IR and 1H NMR spectroscopy, and crystal chemistry and structural complexity of beryllium borates J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-22 Sergey M. Aksenov, Nikita V. Chukanov, Viktor P. Tarasov, Daria A. Banaru, Stephanie A. Mackley, Alexander M. Banaru, Sergey V. Krivovichev, Peter C. Burns
Beryllium borates are mostly water-free, with the natural mineral berborite, Be(BO)(OH)‧HO, being the only known exception. A sample of berborite from the Vevja quarry, Tvedalen, Larvik, Norway was studied by single-crystal X-ray diffraction, variable temperature H nuclear magnetic resonance (NMR), and infrared (IR) spectroscopy. The crystal structure is the trigonal 1-polytype with space group 321
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Comparative studies of spectroscopic properties and surface structure of solid solutions of CaF2:SrF2:YbF3 crystals and ceramics J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-21 M. Kh. Ashurov, I. Nuritdinov, S.T. Boyboboeva
The optical properties of laser ceramics based on 65CaF:30SrF:5YbF have been studied and compared with a single crystal of the same composition when exposed to Co γ-rays. The spectral characteristics of the non-irradiated samples were similar. During and after γ-ray irradiation of the 65CaF:30SrF:5YbF crystal and ceramic samples, Yb→Yb transformations occur as well as configurationally Yb→Yb transitions
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Tuning the thermoelectric and optoelectronic attributes of lead-free novel fluoroperovskites Cs2BB'F6 (B = Rb, In, Na and B'=Ir, As, Rh): A first-principles investigation J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-20 Hudabia Murtaza, Quratul Ain, Junaid Munir, Hamid M. Ghaithan, Mubashar Ali, Abdullah Ahmed Ali Ahmed, Saif M. H. Qaid
Cesium-based double perovskite materials have generated significant interest because of their fascinating prospects in various optoelectronic and thermoelectric uses. In this manuscript, the physical characteristics of CsBB'F (B = Rb, In, Na and B' = Ir, As, Rh) are investigated in detail. Volume optimization curves, negative formation energies, tolerance factor and octahedral tilting are used to evaluate
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Substitution effects on the structural, mechanical, electronic and electrochemical properties of lithium/sodium strontium stannate perovskite for battery applications J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-19 J.E. Antonio, J.M. Cervantes, H. Muñoz, E.P. Arévalo-López, M. Romero, E. Carvajal, R. Escamilla
Tin-based perovskites are interesting compounds for storage systems containing Li/Na ions. In addition, they have compact symmetries with high mechanical resistance. In this context, strontium stannate perovskite SrSnO (SSO) is a potential candidate for these applications. In this work, Li/Na atoms were systematically substituted at Sr sites using DFT based on the local density approximation (LDA)
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Improving Photocatalytic activity of (100) and (111) TiO2 nanosheets by coupling with ZrO2 and HfO2 nanosheets; A DFT-U study J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-19 Suzan Mohammadi, Mohammadreza Mozdianfard, Hamidreza Jouypazadeh, Mohammad Es'hagh-Davatgar
In this work, density functional theory was employed to study the enhancement of the photocatalytic efficiency of TiO nanosheets by doping it with Zr and Hf atoms and coupling it with ZrO and HfO nanosheets. The (111) TiO was found to be more efficient than the (100) TiO nanosheet due to its narrower bandgap and larger specific surface area. Hf doping was found to improve the photocatalytic efficiency
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Enhancing the efficiency of hole-transport-free perovskite solar cells using nickel oxide nanoparticles as a dopant in graphite-based carbon electrodes J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-19 Sheyda Nakhaeenejad, Mohsen Shojaeifar, Shahab Maghsoudi, Faezeh Arjmand, Zahra Golshani
We report the synthesis and application of NiO nanoparticles (NPs) for improving the performance of hole-transport-free carbon-based perovskite solar cells (PSCs). The NiO NPs were prepared by sol-gel method and mixed with commercial and synthesized carbon paste to form NiO-modified carbon electrodes. The effects of calcination temperature and NiO NP concentration on the electrical conductivity and
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Synthesis of highly conductive carbon quantum dot-enhanced Z-scheme BiOBr/g-C3N4 heterojunction for effective photocatalytic degradation of tetracycline hydrochloride J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-19 Jin Chen, Suqing Qin, Xiaofeng Yang, Yueying Wang, Tai Yang, Meidan Que, Yuzhao Ma, Yanjun Li
BiOBr can effectively mitigate the ecological and environmental problems caused by pollution with antibiotics, and its photocatalytic properties can be improved by utilizing heterojunction structures and cocatalysts. In this study, the Z-scheme heterojunction ternary photocatalyst BiOBr/g-CN/CQDs (BCC) was obtained by using an uncomplicated electrostatic self-assembly process. The incorporation of
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A theoretical study of all-inorganic perovskite solar cells: Computational modeling of the CsPbI3/RbGeI3 bilayer absorber structure J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-19 Imad Eddine Tinedert, Achour Saadoune, M. Khalid Hossain
All-inorganic perovskite solar cells (AI-PSCs) have garnered significant attention in the perovskite community due to their stability and efficient photogeneration and absorption capabilities. Despite the toxicity associated with all-inorganic CsPbI perovskites containing lead (Pb), its presence remains crucial for achieving excellent photovoltaic properties. However, the imperative shift towards AI-PSCs
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Green synthesis of aluminium-substituted calcium hexaferrite nanoparticles for high-frequency applications J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-16 R. Umashankara Raja, Y.S. Vidya, H.C. Manjunatha, R. Munirathnam, K.N. Sridhar, K.M. Rajashekara, S. Manjunatha, L. Seenappa
As the first of their kind, Al-substituted calcium hexaferrite (CaAlFeO (, 1, 3, 5 and 7)) nanoparticles (NPs) were synthesized via a facile, economical, eco-friendly lemon juice extract-mediated green solution combustion method. The samples were calcined, followed by characterization. The Bragg reflections confirm the formation of a single-phase magnetoplumbite (M)-type hexaferrite crystal structure
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Revolutionizing light energy: Unleashing the energy and storage potential of Nd2S3:LaS2@In:SnO2 photoactive electrode J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-16 Mahwash Mahar Gul, Khuram Shahzad Ahmad, Andrew Guy Thomas, Munirah D. Albaqami, Saikh Mohammad
Transparent conducting electrodes using Neodymium sulphide and Lanthanum sulphide composites for photoelectrochemical cells were prepared. Composite NdS:LaS comprised a 57.3 nm crystallite size and elongated with clump-like bodies. Core levels of La3d, Nd4d and S2p were identified through X-ray photoelectron spectroscopy. Tauc's plot helped in determining an optical band gap of 3.7 eV in the composite
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CHTS/Zn2P3-based solar cells with enhanced efficiency through ETL engineering: A numerical study J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-16 Mohanad Q. Kareem, Sozan A. Hassan, Shaheen S. Alimardan, Sarab M. Shareef, Maad M. Ameen
Copper Mercury Tin Sulfide (CHTS) solar cells have shown a promising performance in the field of photovoltaic energy conversion with a bandgap range between 1.0 eV and 1.5 eV. However, further improvement is required to enhance the efficiency of CHTS SCs. In our study, we conducted Numerical simulation of the investigation of the effect of different buffer layers and a ZnP back-surface field (BSF)
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Evolution of metallicity, regulated magnetic anisotropy, and boost TC in Ca2FeOsO6 via rare earth elements doping J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-15 Muneeba Ishaque, S. Nazir
A combination of structural distortions, Coulomb interaction, and strong spin–orbit coupling (SOC) in a material, leads to improved and exceptional physical characteristics such as large magnetocrystalline anisotropy energy (MAE), unusual magnetic behavior, and high Curie temperature (), which has definite potential applications in spintronics. Here, the electronic and magnetic properties of the rare
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Methylene blue-based multifunctional sensor for sensitive detection of organic solvents and gases J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-15 Inayat ullah, Mutabar Shah, Jamshid Khan, Muhammad Sajjad, Mohsin Kazi, Khalid Hussain Thebo
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Thermodynamic and dynamic stability of NaLiC4: Exploring superconductivity in a layered hexagonal compound through first-principles calculations J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-15 Prayoonsak Pluengphon, Wiwittawin Sukmas, Prutthipong Tsuppayakorn-aek, Komsilp Kotmool, Aparporn Sakulkalavek, Burapat Inceesungvorn, Thiti Bovornratanaraks, Wei Luo
The layered hexagonal compound NaLiC has been thoroughly investigated to assess its thermodynamic and dynamic stability in comparison to its parent compounds NaC and LiC. Utilizing first-principles calculations and phonon analyzes, NaLiC has demonstrated remarkable stability within a pressure range of 10 to 100 GPa, surpassing the thermodynamic stability of NaC and LiC. It exhibits metallic behavior
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A Z-scheme WO3/Bi2MoO6 heterostructure with improved photocatalytic activity: The synergistic effect of heterojunction and oxygen vacancy defects J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-14 Mei Su, Yulu Chen, Linqi Wang, Zihao Zhao, Honggang Sun, Guoli Zhou, Pan Li
In our study, a series of WO/BiMoO heterostructured photocatalysts consisting of BiMoO nanosheets and WO nanorods were synthesized. Due to the BiMoO nanosheets with two-dimensional structure, the as-prepared WO/BiMoO heterostructures had abundant oxygen vacancy defects and high exposure of active BiMoO (010) facets. Compared with the pure BiMoO and the oxygen vacancy-poor WO/BiMoO sample, the WO/BiMoO
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Tailored synthesis of SnSe/SnO2@rGO composites with synergistic properties for photodegradation J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-12 Lei Liao, Pengxiang Jia, Yingrong Jin, Fanggong Cai, Qinyong Zhang
SnSe/SnO@rGO composite photocatalyst was prepared using a simple in-situ selenization method. The structure, morphology, and properties of the material were characterized by X-ray diffraction, field-emission scanning electron microscopy, transmission electron microscopy, X-ray photoelectron spectroscopy, and Brunauer–Emmett–Teller method. Moreover, the photocatalytic efficiency of the catalyst was
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Photoluminescence and photocatalytic degradation studies of Zn-based nanoparticles on malachite green dye J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-12 Sachin Chaudhari, Ankush Kularkar, Shobha Devi, Penumaka Nagababu
Water, the most fundamental source of life, is contaminated by various organic pollutants, especially organic dyes from the dying industry. The photocatalytic degradation of malachite green (MG) was studied using a zinc-based metal-organic framework (Zn-BTC MOF) and ZnO. Thermally decomposing Zn-MOF synthesized ZnO and its structural and optical properties were analyzed using various spectroscopic
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Enhanced dielectric and electrical characteristics in Nb5+ doped–Na0.5Y0.5Cu3Ti4O12 ceramics: A study of grain and grain boundary properties J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-11 Pariwat Saengvong, Kaniknun Sreejivungsa, Atip Pengpad, Prasit Thongbai
NaYCuTiNbO powders with values of 0.0, 0.025, and 0.03 were successfully synthesized using the solid-state reaction method. The sintered specimens consistently exhibited a pure phase of NaYCuTiO (NYCTO) and experienced a slight unit cell expansion due to the ionic size difference between Ti and Nb ions. The addition of Nb resulted in a decrease in the average grain size of NYCTO, which can be attributed
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Development of bifunctional SrTiO3/SrMoO4 heterojunction catalyst for efficient adsorption and photocatalytic performance evaluation J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-11 Phulmani Basumatary, Sandip Saha, Anjalu Ramchiary, Dimpul Konwar
A new bifunctional heterojunction catalyst, SrTiO/SrMoO was prepared using a hydrothermal method followed by a rigorous physical blending process. A thorough investigation of its performance in removing methylene blue and phenol contaminants was undertaken through both adsorption and photocatalytic approaches. The XRD analysis reveals the formation of a heterojunction composite material displaying
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Sulfhydryl and amino group simultaneously functionalized silica for selective removal of Hg(II) from water under neutral conditions and its application by packing into the column J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-11 Wenmei Jiao, Lifei Bai, Manman Guo, Wenhui Liang, Pan Du, Yugai Huang, Dawei Jiang, Qiang Zhao, Zhifen Guo, Jiao Ji, Guang Huang
Many adsorbents have been designed to remove Hg(II) contaminated water, however, the challenges of separation, long synthetic route, and high cost limited their application. In this study, sulfhydryl and amino group simultaneously modified silica (SiO@Glycidoxy@Cys) were prepared by first silylanization of 3-glycidoxypropyltrimethoxysilane on silica, then the ring opening reaction of the epoxy group
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Tuning the electronic structure of rhombohedral and cubic GeTe for thermoelectric application: Influence of molybdenum doping J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-10 U Sandhya Shenoy, D Krishna Bhat
Substitutional doping to engineer the electronic structure of materials has received high prominence in developing high performance thermoelectric materials. Herein, we study the effect of molybdenum doping on the electronic structure of GeTe and provide insights into the observed enhancement of thermoelectric performance. We discover that Mo doping has a huge impact on the band structure of both rhombohedral
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Pinning behaviour of carbon black reinforced MgB2 superconductor fabricated by field assisted sintering technique J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-09 Hasan Ağıl, Asli Asiye Agil, Erhan Ayas
In this study, the pinning behaviour of carbon black reinforced MgB bulk superconductors produced by in-situ field assisted sintering technique (FAST), also called spark plasma sintering (SPS) technique, was investigated. It is well known that the superconducting parameters of MgB are enhanced by chemical doping. Carbon-containing additives replace boron in the MgB crystal structure, creating pinning
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First principles studies of some polymer–PCBM complexes for PV cells J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-09 Kalpna Jain, Reena Jain, Khundrakpam Saratchandra Singh, Shyam Kishor, Lavanya M. Ramaniah
A detailed first principles theoretical study of assemblies of five polymer (as donor)–PCBM (as acceptor) assemblies is presented here, with a view to assessing the potential of these organics photovoltaics (PV) in comparison to the more efficient Si-based PV cells. The geometric structures, electronic and optical properties are calculated using density functional theory (DFT) and time dependent DFT
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Facile synthesis of FeAl2O4@ZnO electrode material for supercapacitor application J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-08 Muhammad Imtiaz, B.M. Alotaibi, Abdelaziz Gassoumi, Albandari W. Alrowaily, Haifa A. Alyousef, Mohammed F. Alotiby, A.M.A. Henaish
A significant challenge faced by the electrical energy storage (ES) industry in the 21st century is the creation of ultrahigh performance energy systems that employ safer, more efficient and faster electrical energy system materials. In this article, the hydrothermal route was used to fabricate the FeAlO (FAO) spinel structure electrode material for the supercapacitor application. The composite of
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β-cyclodextrinbased magnetic ternary nanocomposite for efficient adsorption and photocatalytic degradation of Rhodamine Blue, Gunner 500, Cefixime, and p-Nitrophenol J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-08 Renu Yadav, Tejpal S. Chundawat, Monu Verma, Dipti Vaya
In this work, ternary metal oxide composite CuO/FeO/ZnO was synthesized through sol-gel method and further modified with β-cyclodextrin (β-CD) to form a novel and effective β-CD-CuO/FeO/ZnO catalyst for the organic pollutants adsorption and degradation. Both catalysts were characterized by P-XRD, SEM, EDX, DRS, PL, DTA/TGA and FT-IR. The adsorption and photocatalytic activity of the above synthesized
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Co-doped P3 type K0.5Mn1-xCoxO2 (x≤0.5) cathodes for long cycle life potassium ion battery J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-08 Shujie Yang, Xin Min, Bozhi Yang, Xiaobao Liu, Chen Yan, Yangai Liu, Ruiyu Mi, Xiaowen Wu, Zhaohui Huang, Minghao Fang, Bin Ma
Potassium-ion batteries (PIBs) are a promising alternative to lithium-ion batteries for large energy storage systems due to their abundant potassium resources and low cost. However, the electrochemical properties of cathode materials, specifically the layered transition-metal oxides, hinder the practical application and development of PIBs. To overcome this challenge, further research is needed to
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Influence of doping and electric field on magnetism of NiBr2 monolayer: Possible potentiality for multiferroicity and thermoelectricity J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-08 Teguh Budi Prayitno, Esmar Budi, Yanoar Pribadi Sarwono
We examined the tunable magnetism of nickel dibromide 1T-NiBr monolayer by adjusting hole electron doping and electric field. To include the ferromagnetic, antiferromagnetic, and spiral ground states simultaneously, we adopted the generalized Bloch theorem to the in-plane magnetic moment of the Ni atom in the primitive cell. We found the robust ferromagnetism in NiBr that is independent of the lattice
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Tailoring the structural, elastic, electronic, and optical properties of Cs2ScCuX6 (X = Cl and F) double perovskite compounds via density functional theory (DFT) J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-08 Gohar Ayub, Nasir Rahman, Mudasser Husain, Mohammad Sohail, Rajwali Khan, Nourreddine Sfina, Muawya Elhadi, Ahmed Azzouz-Rached, Afraa Alotaibi
Double perovskite (DP) structures have attracted considerable interest because of their possible utilization in optoelectronic and thermoelectric equipment. This study employs the GGA for structural and Tran–Blaha modified Becke–Johnson exchange potential approximation (TB-mBJ) for electronic and optical and IRelast to investigate the elastic properties within the Wein2k software of CsScCuCl and CsScCuF
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Spin and valley filtering properties in a ferromagnetic 8-pmmn borophene monolayer J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-07 Fatemeh Imanian Mofrad Bidgoli, Hossein Nikoofard, Narges Nikoofard, Mahdi Esmaeilzadeh
We study spin- and valley-dependent transport properties in a n-p–n junction of 8-pmmn borophene monolayer. We show that an exchange magnetic field can generate spin polarization in the system and a gate voltage, as a potential barrier, induces valley polarization. The valley polarization, induced by the gate voltage, is due to the anisotropic and tilted Dirac cones of borophene structure. This property
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DFT exploration of elastic, optoelectronic, and thermoelectric properties of stable and eco-friendly double perovskites Cs2YAuX6 (X=Cl, Br) for green energy applications J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-07 Ahmad Ayyaz, G. Murtaza, Maha Naeem, Ahmad Usman, Shahid M. Ramay, M. Irfan, Hafiz Irfan
In the current investigation, we have implemented first-principles calculations to examine the structural, elastic, electrical, and optical characteristics of CsYAuX (X = Cl, Br). The structural, thermal, and mechanical stabilities are assured by the tolerance factor, formation energy, and Born-Huang criteria. The elastic constants data demonstrates that both materials have a ductile nature and are
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Fabrication of dual-1D/2D shaped ZnCo2O4 -ZnO electrode material for highly efficient electrochemical supercapacitors J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-07 Tholkappiyan Ramachandran, Fathalla Hamed
Global technological progress has spurred a demand for energy storage devices capable of providing high energy and power densities. Achieving this objective involves integrating efficient electroactive materials, such as metal oxides, in the fabrication of electrodes. The deliberate modification of metal oxide phase and morphology through precise engineering is recognized as a significant approach
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Palladium nanoparticles embedded polyimide derived carbon nanofibers for Suzuki reactions J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-06 Xudong Huang, Haifeng Chen, Zhengjun Shi, Guiying Xing, Linjun Shao, Chenze Qi
Supported palladium catalysts have garnered much interest in the modern chemical industry due to their high catalytic activity and excellent recyclability. Carbon nanofibers are outstanding supports for palladium species because of their large surface areas and chemically inert properties. Herein, with poly(vinylpyrrolidone) as the co-spinning agent, palladium cation embedded polyimide nanofibers were
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Synthesis of high-performance supercapacitor electrode materials by hydrothermal route based on ZnSe/MnSe composite J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-05 Mukhtiar Hussain, B.M. Alotaibi, Albandari W. Alrowaily, Haifa A. Alyousef, Mohammed F. Alotiby, Muhammad Abdullah, Abdullah G. Al-Sehemi, A.M.A. Henaish, Zubair Ahmad, Salma Aman
The energy crises have emerged in the contemporary period due to the rapid expansion of industry. The expansion of high-capacity storage systems that can operate independently and use renewable energy is essential. The pseudocapacitors are known for their excellent anode properties, which contribute to high specific capacitance (C). Transition metal selenide (TMS) has arisen as a highly promising choice
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Microwave-absorbing characteristics of secondary copper smelting fly ash: High-temperature dielectric properties, thermal behavior, and microwave heating mechanism J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-05 Yifan Niu, Siyu Gong, Hongbo Peng, Thiquynhxuan Le, Na Li, Shuaibing Fang, Shaohua Ju, Lei Xu
Investigating the microwave-absorbing characteristics of secondary copper smelting fly ash (SCFA), which is both a hazardous waste and valuable secondary resource, can be expected to expedite the efficient application of microwave heating technology in the comprehensive treatment of fly ash. Here, we have examined SCFA and its pure components, namely PbCl, ZnO, and ZnS phases, with regard to thermal
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Energy transfer between two luminous centers and tunable emission of La7Nb3W4O30:Dy3+, Eu3+ J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-02-05 Renping Cao, Jinrong Wang, Binhui Zhong, Ting Chen, Bang Lan, Fangrui Cheng, Ru Liu, Jing Wang
New tunable-color luminescent materials with single pure phase are one of the main research objectives at present. We synthesize LaNbWO:R (LNWO:R) (RDy, Eu, and Dy/Eu) in air. The high temperature solid-state method is used. We study the purity, crystal phase and structure, luminescence properties, and lifetimes of the samples. Excitation spectrum of LNWO:Dy comes from the O - Dy charge transfer band
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In-situ fabrication of a novel CNTs-promoted Na3MnTi(PO4)3@C electrode in high-property sodium-ion storage J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-01-30 Peifang Luo, Zan Huang, Zhaochun Lyu, Xiuhua Ma
NASICON-type Na3MnTi(PO4)3 (NMTPO) material is suggested as a novel electrode in sodium energy storage because of its high plateaus, high theoretical capacity, low toxicity and cheap price. Nevertheless, the pristine NMTPO electrode shows the bad high-rate property and poor cycling-life owing to the disappointing electrical conductivity. In this research, we adopt a facile strategy to fabricate the
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A novel hydrogen storage material: The hydrolysis products of sodium borohydride J. Phys. Chem. Solids (IF 4.0) Pub Date : 2024-01-30 Yongjing Liu, Xueping Zheng, Bo Xu, Ziwei Xia, Yining Wang
In this study, HPSB (hydrolysis products of sodium borohydride) is introduced as a novel hydrogen storage material with a porous structure, synthesized through the hydrolysis of sodium borohydride. This hydrogen storage material reveals an impressive capability to ad/absorb large amount of hydrogen at room temperature conditions. The optimal hydrogen release for HPSB-Y2O3, HPSB-CeO2 and HPSB-Pr6O11
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