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Kinetic Mechanism of Amyloid-β-(16–22) Peptide Fibrillation J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-24 Moe Yamazaki, Keisuke Ikeda, Tomoshi Kameda, Hiroyuki Nakao, Minoru Nakano
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Energetic and Structural Insights into Phospholipid Transfer from Membranes with Different Curvatures by Time-Resolved Neutron Scattering J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-24 Minoru Nakano, Hiroyuki Nakao, Shigeharu Yoshida, Masakazu Fukuda, Manjiro Imai, Keisuke Ikeda
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One-Shot Trajectory Learning of Open Quantum Systems Dynamics J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-24 Arif Ullah, Pavlo O. Dral
Nonadiabatic quantum dynamics is important for understanding light-harvesting processes, but its propagation with traditional methods can be rather expensive. Here we present a one-shot trajectory learning approach that allows us to directly make an ultrafast prediction of the entire trajectory of the reduced density matrix for a new set of such simulation parameters as temperature and reorganization
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Incorporating an Aromatic Cationic Spacer to Assemble 2D Polar Perovskite Crystals toward Self-Powered Detection of Quite Weak Polarized Light J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-24 Xinxin Hu, Haojie Xu, Yi Liu, Lei Lu, Wuqian Guo, Shiguo Han, Junhua Luo, Zhihua Sun
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Adsorption of Lanthanide Atoms on Graphene: Similar, Yet Different J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-24 Vladimir A. Basiuk, Oleg V. Prezhdo, Elena V. Basiuk
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Mechanical Properties and a Brittle-to-Ductile Fracture Transition in 3D Boron Nitride Foams J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-23 Yarden Mazal Jahn, Assaf Ya’akobovitz
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Machine Learning Assisted Exploration of High Entropy Alloy-Based Catalysts for Selective CO2 Reduction to Methanol J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-23 Diptendu Roy, Shyama Charan Mandal, Biswarup Pathak
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Real-Space Local Dynamics of Molten Inorganic Salts Using Van Hove Correlation Function J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-23 Yuya Shinohara, Alexander S. Ivanov, Dmitry Maltsev, Garrett E. Granroth, Douglas L. Abernathy, Sheng Dai, Takeshi Egami
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How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies? J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-23 Sebastian P. Sitkiewicz, Robert Zaleśny, Eloy Ramos-Cordoba, Josep M. Luis, Eduard Matito
We show that properties of molecules with low-frequency modes calculated with density functional approximations (DFAs) suffer from spurious oscillations along the nuclear displacement coordinate due to numerical integration errors. Occasionally, the problem can be alleviated using extensive integration grids that compromise the favorable cost-accuracy ratio of DFAs. Since spurious oscillations are
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Tuning the Diradical Character of Indolocarbazoles: Impact of Structural Isomerism and Substitution Position J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-23 Irene Badía-Domínguez, Sofia Canola, Víctor Hernández Jolín, Juan T. López Navarrete, Juan C. Sancho-García, Fabrizia Negri, M. Carmen Ruiz Delgado
In this study, a set of 10 positional indolocarbazole (ICz) isomers substituted with dicyanomethylene groups connected via para or meta positions are computationally investigated with the aim of exploring the efficiency of structural isomerism and substitution position in controlling their optical and electronic properties. Unrestricted density functional theory (DFT), a spin-flip time-dependent DFT
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Controllable and Homogeneous Lithium Electrodeposition via Lithiophilic Anchor Points J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-23 Litong Wang, Zhenjiang Yu, Yunlei Zhong, Zhaorui Wen, Yuxin Tang, Guo Hong
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Orbital Dependence in Single-Atom Electrocatalytic Reactions J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-23 Yanan Wang, Yingzong Liang, Tao Bo, Sheng Meng, Miao Liu
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Time-Resolved Infrared Spectroscopy Reveals the pH-Independence of the First Electron Transfer Step in the [FeFe] Hydrogenase Catalytic Cycle J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-23 Monica L. K. Sanchez, Seth Wiley, Edward Reijerse, Wolfgang Lubitz, James A. Birrell, R. Brian Dyer
[FeFe] hydrogenases are highly active catalysts for hydrogen conversion. Their active site has two components: a [4Fe−4S] electron relay covalently attached to the H2 binding site and a diiron cluster ligated by CO, CN–, and 2-azapropane-1,3-dithiolate (ADT) ligands. Reduction of the [4Fe−4S] site was proposed to be coupled with protonation of one of its cysteine ligands. Here, we used time-resolved
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Electron-Volt Fluctuation of Defect Levels in Metal Halide Perovskites on a 100 ps Time Scale J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-22 Bipeng Wang, Weibin Chu, Yifan Wu, David Casanova, Wissam A. Saidi, Oleg V. Prezhdo
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Anharmonic Lattice Dynamics in Sodium Ion Conductors J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-22 Thomas M. Brenner, Manuel Grumet, Paul Till, Maor Asher, Wolfgang G. Zeier, David A. Egger, Omer Yaffe
We employ terahertz-range temperature-dependent Raman spectroscopy and first-principles lattice dynamical calculations to show that the undoped sodium ion conductors Na3PS4 and isostructural Na3PSe4 both exhibit anharmonic lattice dynamics. The anharmonic effects in the compounds involve coupled host lattice–Na+ ion dynamics that drive the tetragonal-to-cubic phase transition in both cases, but with
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Giant Enhancement of Optical Second Harmonic in Poled Glasses by Cold Repoling J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-22 Ilya Reshetov, Sergey Scherbak, Dmitry Tagantsev, Valentina Zhurikhina, Andrey Lipovskii
For the first time, we demonstrated that additional poling at room temperature (cold repoling) of a soda-lime glass thermally poled in open anode configuration causes an increase of the optical second harmonic signal by more than an order of magnitude. Performed experiments allow relating this increase in the optical nonlinearity of the glass to the orientation of hydrogenated dipoles in the vicinity
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CaMKIIδ Promotes Synaptic Plasticity under Terahertz Wave Radiation by Activation of the NF-κB Pathway J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-22 Liu Sun, Miao Chen, Hui Wang, Ji Dong, Li Zhao, Ruiyun Peng
Terahertz waves have been attracting more attention because of their growing applications in brain science. Most of the studies have demonstrated that terahertz waves have a certain positive impact on neurons. They can promote the growth of ganglion processes and the release of neurotransmitters, but the specific mechanism is still largely unexplored. Our study found that terahertz waves could promote
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Direct Observation of Single-Protein Transition State Passage by Nanopore Ionic Current Jumps J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-22 Prabhat Tripathi, Arash Firouzbakht, Martin Gruebele, Meni Wanunu
Conformational transitions of proteins are governed by chemical kinetics, often toggled by passage through an activated state separating two conformational ensembles. The passage time of a protein through the activated state can be too fast to be detected by single-molecule experiments without the aid of viscogenic agents. Here, we use high-bandwidth nanopore measurements to resolve microsecond-duration
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Light-Induced Ultrafast Molecular Dynamics: From Photochemistry to Optochemistry J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-22 Hui Li, Xiaochun Gong, Hongcheng Ni, Peifen Lu, Xiao Luo, Jin Wen, Youjun Yang, Xuhong Qian, Zhenrong Sun, Jian Wu
By precisely controlling the waveform of ultrashort laser fields, electronic and nuclear motions in molecules can be steered on extremely short time scales, even in the attosecond regime. This new research field, termed “optochemistry”, presents the light field in the time-frequency domain and opens new avenues for tailoring molecular reactions beyond photochemistry. This Perspective summarizes the
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Light Controlled 3D Crystal Morphology for Droplet Evaporative Crystallization on Photosensitive Hydrophobic Substrate J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-22 Haonan Li, Rong Chen, Xun Zhu, Dingding Ye, Yang Yang, Wei Li, Dongliang Li, Qiang Liao
Controlling crystal morphology is crucial in analytical chemistry and smart materials synthesis, etc. However, flexible manipulation of 3D crystal morphology still remains challenging. Herein, we present a novel and facile light strategy for droplet evaporative crystallization to manipulate macroscopic crystal morphology on photosensitive hydrophobic substrate possessing photothermal conversion property
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Chirality of Valley Excitons in Monolayer Transition-Metal Dichalcogenides J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-21 Fabio Caruso, Maximilian Schebek, Yiming Pan, Cecilia Vona, Claudia Draxl
By enabling control of valley degrees of freedom in transition-metal dichalcogenides, valley-selective circular dichroism has become a key concept in valleytronics. Herein, we show that valley excitons, bound electron–hole pairs formed at the K or K̅ valleys upon absorption of circularly polarized light, are chiral quasiparticles characterized by a finite orbital angular momentum (OAM). We further
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A Hybrid Functional Study on Perovskite-Based Compounds CsPb1−αZnαI3−βXβ (X = Cl or Br) J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-21 Junli Chang, Qi Wu, Chun-Hong Gao, Yuhong Huang, Meng Ju, Guangzhao Wang, Hongkuan Yuan, Hong Chen
Inorganic perovskites have attracted a great deal of attention because of their stability. Unfortunately, a weak optical response and the toxicity of lead are hampering their development. Motivated by these facts, we focus herein on the perovskite-based doped series CsPb1−αZnαI3−βXβ (X = Cl or Br). The geometric structures and the electronic and optical properties of CsPb1−αZnαI3−βXβ (X = Cl or Br)
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Toward Detection of FeH+ in the Interstellar Medium: Infrared Multiple Photon Dissociation Spectroscopy of Ar2FeH+ J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-21 Shan Jin, Jakob Heller, Christian van der Linde, Milan Ončák, Martin K. Beyer
The iron hydride molecular cation FeH+ is expected to be present in the interstellar medium. Because of the lack of laboratory data, it is yet to be identified in spectrally resolved astronomic observations. As a benchmark for computational predictions and to guide an experimental search for the ro-vibrational lines of FeH+, we performed infrared multiple photon dissociation (IRMPD) spectroscopy of
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Enhanced Fluorescence with Tunable Color in Doped Diphosphine-Protected Gold Nanoclusters J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-21 Jie She, Wei Pei, Si Zhou, Jijun Zhao
Rational control of the luminescent properties of ligand-protected coinage metal clusters has long been pursued but remains challenging. Here we explore the crucial structural and electronic factors governing the fluorescence of a diphosphine-protected [Au13(dppe)5Cl2]3+ cluster by time-dependent density functional theory calculations. By substituting the central Au atom with group 5 to group 11 transition
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Strong-Field-Induced Coulomb Explosion Imaging of Tribromomethane J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-21 Surjendu Bhattacharyya, Kurtis Borne, Farzaneh Ziaee, Shashank Pathak, Enliang Wang, Anbu Selvam Venkatachalam, Xiang Li, Nathan Marshall, Kevin D. Carnes, Charles W. Fehrenbach, Travis Severt, Itzik Ben-Itzhak, Artem Rudenko, Daniel Rolles
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Impact of Graphene Quantum Dot Edge Morphologies on Their Optical Properties J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-21 Shahriar N. Khan, Braden M. Weight, Brendan J. Gifford, Sergei Tretiak, Alan Bishop
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Primer for Designing Main Protease (Mpro) Inhibitors of SARS-CoV-2 J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-21 Abhishek Thakur, Gaurav Sharma, Vishnu Nayak Badavath, Venkatesan Jayaprakash, Kenneth M. Merz, Jr., Galia Blum, Orlando Acevedo
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Nano-optical Visualization of Interlayer Interactions in WSe2/WS2 Heterostructures J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-21 Alvaro Rodriguez, Andrey Krayev, Matěj Velický, Otakar Frank, Patrick Z. El-Khoury
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Ultrafast Carrier Dynamics of Non-fullerene Acceptors with Different Planarity: Impact of Steric Hindrance J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-21 Guangliu Ran, Johar Zeb, Hao Lu, Yahui Liu, Andong Zhang, Lexuan Wang, Zhishan Bo, Wenkai Zhang
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Effective Optical Properties of Laterally Coalescing Monolayer MoS2 J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-21 Robert T. Busch, Riccardo Torsi, Angelica Drees, David Moore, Andrew Sarangan, Nicholas R. Glavin, Joshua A. Robinson, Jonathan P. Vernon, W. Joshua Kennedy, Peter R. Stevenson
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Chemical Characterization and Molecular Dynamics Simulations of Bufotenine by Surface-Enhanced Raman Scattering (SERS) and Density Functional Theory (DFT) J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-21 Xuanyi Wu, Maria Vega Cañamares, Ioanna Kakoulli, Santiago Sanchez-Cortes
Bufotenine (5-hydroxy-N,N-dimethyltryptamine) is a natural tryptamine derivative with hallucinogenic activity. In this paper, we present novel chemical and molecular conformational analyses of bufotenine based on an experimental and theoretical approach integrating surface-enhanced Raman scattering (SERS) and density functional theory (DFT). For the first time, low concentrations of bufotenine in acetonitrile
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Deep Learning and Infrared Spectroscopy: Representation Learning with a β-Variational Autoencoder J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-21 Michael Grossutti, Joseph D’Amico, Jonathan Quintal, Hugh MacFarlane, Amanda Quirk, John R. Dutcher
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Engineering of Oxide Protected Gold Nanoparticles J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-21 Jean-Marc von Mentlen, Jasper Clarysse, Annina Moser, Dhananjeya Kumaar, Olesya Yarema, Takumi Sannomiya, Maksym Yarema, Vanessa Wood
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Particle-in-Molybdenum Disulfide-Coated Cavity Structure with a Raman Internal Standard for Sensitive Raman Detection of Water Contaminants from Ions to <300 nm Nanoplastics J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-21 Jia Li, Huan Liu, Siying Chen, Xiu Liang, Yuanmei Gao, Xiaofei Zhao, Zhen Li, Chao Zhang, Fengcai Lei, Jing Yu
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Organo-Metal Halide Scintillator with Weak Thermal Quenching Up to 200 °C J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-21 Yanqing Wu, Junsheng Chen, Daoyuan Zheng, Xusheng Xia, Songqiu Yang, Yang Yang, Jiaxin Chen, Tõnu Pullerits, Keli Han, Bin Yang
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Room-Temperature Phosphorescence of Pure Axially Chiral Bicarbazoles J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-21 Jintong Song, Yanying Wang, Lang Qu, Lizhi Fang, Xiangge Zhou, Zong-Xiang Xu, Cheng Yang, Peng Wu, Haifeng Xiang
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High Photoreactivity on a Reconstructed Anatase TiO2(001) Surface Predicted by Ab Initio Nonadiabatic Molecular Dynamics J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-20 Youyou Tu, Weibin Chu, Yongliang Shi, Wenguang Zhu, Qijing Zheng, Jin Zhao
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Micellar Ratiometric Fluorescent Blood pH Probe Based on Triplet-Sensitized Upconversion and Energy-Transfer Behaviors J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-17 Chun Zhang, Lin Li, Lei Xu, Changqing Ye, Pengju Han, Meng Wang, Renjie Liu, Shuoran Chen, Xiaomei Wang, Yanlin Song
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Generating and Capturing Secondary Hot Carriers in Monolayer Tungsten Dichalcogenides J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-17 Pan Adhikari, Peijian Wang, Kanishka Kobbekaduwa, Chendi Xie, Chang Huai, Yinghui Wang, Jianbing Zhang, Ying Shi, Haimei Zheng, Apparao M. Rao, Hao Zeng, Jianbo Gao
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Integrated, Stretched, and Adiabatic Solid Effects J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-17 Yifan Quan, Jakob Steiner, Yifu Ouyang, Kong Ooi Tan, W. Thomas Wenckebach, Patrick Hautle, Robert G. Griffin
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Core–Shell-Structured Carbon Nanotube@VS4 Nanonecklaces as a High-Performance Cathode Material for Magnesium-Ion Batteries J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-17 Jianbo Li, Yifan Xu, Yanan He, Zhuangzhuang Zhang, Chuannan Zhu, Xiaosi Zhou
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Nonequilibrium Charge-Density-Wave Melting in 1T-TaS2 Triggered by Electronic Excitation: A Real-Time Time-Dependent Density Functional Theory Study J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-17 Juhyung Lee, Junhyeok Bang, Joongoo Kang
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Force-Based Method to Determine the Potential Dependence in Electrochemical Barriers J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-17 Sudarshan Vijay, Georg Kastlunger, Joseph A. Gauthier, Anjli Patel, Karen Chan
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Phase-Stable and Highly Luminescent CsPbI3 Perovskite Nanocrystals with Suppressed Photoluminescence Blinking J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-17 Sumanta Paul, Anunay Samanta
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Effect of High Order Phonon Scattering on the Thermal Conductivity and Its Response to Strain of a Penta-NiN2 Sheet J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-17 Chenxin Zhang, Jie Sun, Yiheng Shen, Wei Kang, Qian Wang
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Systematically Improvable Generalization of Self-Interaction Corrected Density Functional Theory J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-16 Benjamin G. Janesko
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Beam-Induced Effects on Platinum Oxidation during Ambient-Pressure X-ray Photoelectron Spectroscopy J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-16 Xiaobao Li, Hui Zhang, Yihua Ran, Mao Ye, Fan Yang, Yong Han, Zhi Liu
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Zwitterionic Osmolytes Revive Surface Charges under Salt Stress via Dual Mechanisms J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-16 Susmita Sarkar, Anku Guha, Tharangattu N. Narayanan, Jagannath Mondal
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Concentration Quantification of the Low-Complexity Domain of Fused in Sarcoma inside a Single Droplet and Effects of Solution Parameters J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-16 Kohei Yokosawa, Shinji Kajimoto, Daiki Shibata, Kunisato Kuroi, Tomohiro Konno, Takakazu Nakabayashi
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The Structural and Spectral Features of Light-Harvesting Complex II Proteoliposomes Mimic Those of Native Thylakoid Membranes J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-16 Sam Wilson, Dan-Hong Li, Alexander V. Ruban
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Effective Charged Exterior Surfaces for Enhanced Ionic Diffusion through Nanopores under Salt Gradients J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-16 Long Ma, Xuan An, Fenhong Song, Yinghua Qiu
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Electron Injection in Metal Assisted Chemical Etching as a Fundamental Mechanism for Electroless Electricity Generation J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-16 Shengyang Li, Kexun Chen, Ville Vähänissi, Ivan Radevici, Hele Savin, Jani Oksanen
Metal-assisted chemical etching (MACE) is a widely applied process for fabricating Si nanostructures. As an electroless process, it does not require a counter electrode, and it is usually considered that only holes in the Si valence band contribute to the process. In this work, a charge carrier collecting p–n junction structure coated with silver nanoparticles is used to demonstrate that also electrons
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Metal Halide Perovskite-Based Memristors for Emerging Memory Applications J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-16 Youngjun Park, Jang-Sik Lee
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Infrared Spectroscopy of Stepwise Hydration Motifs of Sulfur Dioxide J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-16 Chong Wang, Liangfei Fu, Shuo Yang, Huijun Zheng, Tiantong Wang, Jiao Gao, Mingzhi Su, Jiayue Yang, Guorong Wu, Weiqing Zhang, Zhaojun Zhang, Gang Li, Dong H. Zhang, Ling Jiang, Xueming Yang
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A Single Hydrogen Bond Controls the Selectivity of Transglycosylation vs Hydrolysis in Family 13 Glycoside Hydrolases J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-15 Zhiyong Guo, Lei Wang, Lingqia Su, Sheng Chen, Wei Xia, Isabelle André, Carme Rovira, Binju Wang, Jing Wu
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Strong Interfacial Charge Trapping in Ultrathin SrRuO3 on SrTiO3 Probed by Noise Spectroscopy J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-15 Jung-Woo Lee, Jiyeong Kim, Kitae Eom, Jaeyoung Jeon, Young Chul Kim, Hwan Sik Kim, Yeong Hwan Ahn, Sungkyu Kim, Chang-Beom Eom, Hyungwoo Lee
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Advances in Pure Organic Mechanoluminescence Materials J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-15 Liangjing Tu, Yujun Xie, Zhen Li
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Biochemical Reaction Acceleration by Electrokinetic Mixing in a Microfluidic Chip J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-15 Mingzhan Liu, Na Li, Shunyu Cui, Guiying Li, Fang Yang
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In Situ Monitoring of H2-Induced Nonstoichiometry in Cu2O J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-14 Jianyu Wang, Chaoran Li, Yaguang Zhu, Jorge Anibal Boscoboinik, Guangwen Zhou
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Tuning Selectivity in the Direct Conversion of Methane to Methanol: Bimetallic Synergistic Effects on the Cleavage of C–H and O–H Bonds over NiCu/CeO2 Catalysts J. Phys. Chem. Lett. (IF 6.475) Pub Date : 2022-06-14 Pablo G. Lustemberg, Sanjaya D. Senanayake, José A. Rodriguez, M. Verónica Ganduglia-Pirovano
The efficient activation of methane and the simultaneous water dissociation are crucial in many catalytic reactions on oxide-supported transition metal catalysts. On very low-loaded Ni/CeO2 surfaces, methane easily fully decomposes, CH4 → C + 4H, and water dissociates, H2O→ OH + H. However, in important reactions such as the direct oxidation of methane to methanol (MTM), where complex interplay exists