-
X-ray Photoelectron Spectroscopy as a useful tool to study surfaces and model systems for heterogeneous catalysts: A Review and Perspective Surf. Sci. (IF 1.9) Pub Date : 2024-03-15 Paul S. Bagus, Hans-Joachim Freund
[Display omitted]
-
Theoretical study of CO2 hydrogenation to methanol on modified Au/In2O3 catalysts: Effects of hydrogen spillover and activation energy prediction for hydrogen transfer Surf. Sci. (IF 1.9) Pub Date : 2024-03-11 Huang Qin, Hai Zhang, Kai Wang, Xingzi Wang, Weidong Fan
This figure summarizes the descriptor screening strategy in predicting the activation energy of hydrogen transfer reactions on modified InO surfaces. It comprises four levels, each building upon the previous to enhance the model simplicity while ensuring accuracy. The first level represents the initial descriptors selected from energy, structure, and charge features, such as , and Δ∅ that exhibit high
-
Surface band structure of the reconstructed Ir(001)-[formula omitted] surface Surf. Sci. (IF 1.9) Pub Date : 2024-03-10 H. Ishida
It is well known that the atomic structure of the Ir(001)-(5 × 1) surface consists of a quasi-hexagonal topmost layer on top of quadratic substrate layers. In the present work, we investigate how the electronic structure of Ir(001)-(1 × 1) is modified by the (5 × 1) reconstruction. For this purpose, we perform a first-principles density functional theory (DFT) calculation for semi-infinite Ir(001)-(1
-
The investigation of initial decomposition paths of methyltrichlorosilane on (0001) and (000[formula omitted]) surfaces of 4H-SiC: A DFT study Surf. Sci. (IF 1.9) Pub Date : 2024-03-08 Botao Song, Bing Gao, Yan Zhao, Fang Dong, Sheng Liu
[Display omitted]
-
Azobenzene isomerization on a reactive copper surface by efficient decoupling with bulky side groups Surf. Sci. (IF 1.9) Pub Date : 2024-03-03 Simon Jaekel, Ragnar Stoll, Fabian Berger, Stefan Hecht, Leonhard Grill
[Display omitted]
-
Thermal expansion in photo-assisted tunneling: Visible light versus free-space terahertz pulses Surf. Sci. (IF 1.9) Pub Date : 2024-02-20 Hüseyin Azazoglu, Rolf Möller, Manuel Gruber
-
-
Theoretical Study on the Effects of Alloying Elements on Oxygen-Adsorption Properties of the Ti2AlNb Surface Surf. Sci. (IF 1.9) Pub Date : 2024-02-17 Y. Li, B. Shi, J.H. Dai, Y. Song
-
Adsorption, aggregation and diffusion of S8 molecules on calcite surface Surf. Sci. (IF 1.9) Pub Date : 2024-02-10 Shuangli Yue, Li Wang, Nong Li, Long Wen, Xian Wang, Li Zhang, Mingli Yang
[Display omitted]
-
Reactivity of a model SCILL: Influence of co-adsorbed [C2C1Im][OTf] on the dehydrogenation of dimethylamine on Pt(111) Surf. Sci. (IF 1.9) Pub Date : 2024-02-03 Roman Eschenbacher, Julien Steffen, Karl Farrugia, Nicola Taccardi, Peter Wasserscheid, Andreas Görling, Jörg Libuda
-
Electronic structure modulation in ruthenium (II) polypyridine complexes adsorbed on rutile TiO2(110) surfaces Surf. Sci. (IF 1.9) Pub Date : 2024-01-28 Luciano Sanchez Merlinsky, Carolina Pistonesi, M. Estela Pronsato, Luis Baraldo, Federico J. Williams
-
Growth of ultrathin cobalt oxide films on Pd(100): Refined structural model Surf. Sci. (IF 1.9) Pub Date : 2024-01-26 Marvin Ch. Schmidt, Jan Smyczek, Patrick Hubert, Mark Cieminski, Paul Kohlmorgen, Swetlana Schauermann
-
Graphene/WGe2N4 van der Waals heterostructure: Controllable Schottky barrier by an electric field Surf. Sci. (IF 1.9) Pub Date : 2024-01-13 XinQi Yuan, Hong Li, JunYan Lu, Kang An, Fengbin Liu, Jing Lu
-
Interface and surface segregation of germanium in the SiGe semiconductor Surf. Sci. (IF 1.9) Pub Date : 2023-12-30 Jinping Luo, Qihang Li, Junhong Pei, Jiubo Huang, Zaoyang Li, Lijun Liu
-
First-principles study of NO adsorption on defective hexagonal boron nitride monolayer Surf. Sci. (IF 1.9) Pub Date : 2023-12-29 Do-Hyun Kim, Donghyeok Kim, Gyu Tae Kim, Hong-Dae Kim
-
Adhesion properties of the B- and N-doped graphene/Fe(110) interface Surf. Sci. (IF 1.9) Pub Date : 2023-12-28 Stephen Hocker, Alexander V. Bakulin, Svetlana E. Kulkova, Hansjörg Lipp, Siegfried Schmauder
-
Creation and plasmon anisotropy spectroscopy of wedge-shaped gold nanoclusters conditioned by GaAs(001) surface Surf. Sci. (IF 1.9) Pub Date : 2023-12-22 V.L. Berkovits, V.A. Kosobukin, V.P. Ulin, P.A. Alekseev, B.R. Borodin, F.Yu. Soldatenkov, A.V. Nashchekin, S.A. Khakhulin, O.S. Komkov
-
Electronic structure of thin epitaxial Be films on Si(111) Surf. Sci. (IF 1.9) Pub Date : 2023-12-07 C.M. Polley, T. Balasubramanian
-
Theoretical computation of the phononic vibrational dynamics of Au3Pd, AuPd, and AuPd3 nanostructures at the [AunPdm]/Au(110) bimetallic ordered surface alloy systems Surf. Sci. (IF 1.9) Pub Date : 2023-12-05 Bilal Menguelti, Rabah Chadli, Antoine Khater
-
The 7×3-In surface reconstruction consisting of triple layer on the Si(111) surface Surf. Sci. (IF 1.9) Pub Date : 2023-12-03 Takayuki Suzuki, Kazuma Yagyu
-
Adsorption mechanism of formaldehyde, ammonia and sulfur dioxide gases on inexpensive metal-doped ZnO surface: A DFT study Surf. Sci. (IF 1.9) Pub Date : 2023-11-26 Hao Fu, Zhangliang Xu
-
The active sites confined by intrinsic atom-chains at engineering XRuEr (X=Fe, Co, Ni) surfaces facilitate oxygen evolution reaction Surf. Sci. (IF 1.9) Pub Date : 2023-11-28 Yun Shan, Yi Song, Ying Wang, Tinghui Li
-
Understanding the effects of manganese and zinc promoters on ferrite catalysts for CO2 hydrogenation to hydrocarbons through colloidal nanocrystals Surf. Sci. (IF 1.9) Pub Date : 2023-12-01 Chih-Jung Chen, Jinwon Oh, An-Chih Yang, Chengshuang Zhou, Gennaro Liccardo, Shradha Sapru, Matteo Cargnello
-
Strain effects on the adsorption behavior of PtS2 monolayer as anchoring material for lithium-sulfur batteries: A DFT study Surf. Sci. (IF 1.9) Pub Date : 2023-11-23 Shanling Ren, Song Chen, Xin Huang, Zhihong Yang, Yunhui Wang
-
Electronic and vibrational spectra of substitutional pair-defects of Boron and Nitrogen atoms in graphene and graphane Surf. Sci. (IF 1.9) Pub Date : 2023-11-20 Ranber Singh
-
Comparison of tunneling spectra for normal and charge density wave states in 1T-TiSe2 Surf. Sci. (IF 1.9) Pub Date : 2023-11-14 Atsushi Nomura, Tohru Kurosawa, Migaku Oda, Satoshi Demura, Shogo Kuwahara, Sora Kobayashi, Hideaki Sakata
-
Study on the flotation mechanism of cobalt-bearing pyrite: A DFT Calculation Surf. Sci. (IF 1.9) Pub Date : 2023-11-10 Xin Cao, Wenwei Deng, Shanhua Chen, Ao Jiang, Xiaoyan Yu, Wei Kang, Yuhao Luo, Duohui Huang
-
Electronic and optical properties of Sc2C(OH)2 with phenylsulfonic groups: A first-principles study Surf. Sci. (IF 1.9) Pub Date : 2023-11-07 Lijing Wei, Ling Pang, Shaoyuan Pang, Jianxin Guo
-
Adsorption and dissociation of CH3SH on FeS surface: A DFT study Surf. Sci. (IF 1.9) Pub Date : 2023-11-11 Rui Huang, Hui Liu, Jie Mu, Kai Pan, Ze Wei, Wenjing Ji, Jianhai Wang
-
Sn-mediated transformations on Si(111) surface: Reconstructions, Electromigration, Homoepitaxy Surf. Sci. (IF 1.9) Pub Date : 2023-11-09 A.S. Petrov, D.I. Rogilo, A.I. Vergules, V.G. Mansurov, D.V. Sheglov, A.V. Latyshev
-
Alteration of the inter-chain distance between Au atomic wires on Si(111) induced by Tl adsorption Surf. Sci. (IF 1.9) Pub Date : 2023-11-02 D.V. Gruznev, L.V. Bondarenko, A.Y. Tupchaya, A.A. Yakovlev, A.N. Mihalyuk, A.V. Zotov, A.A. Saranin
-
Effect of hydrogen concentration on the friction evolution mechanism of few-layer graphene: A molecular dynamics study in nanoscratch processes Surf. Sci. (IF 1.9) Pub Date : 2023-11-02 Wenwu Yang, Lang Tang, Yunhai Liu, Xiaowen Wang, Yiyao Luo, Hu Zhang, Dongbi Mao
-
Exploring the effects of potassium-doping on the reactive oxygen species of CeO2 (110) for formaldehyde catalytic oxidation: A DFT study Surf. Sci. (IF 1.9) Pub Date : 2023-11-02 Erhao Gao, Wenjing Feng, Qi Jin, Li Han, Yi He
-
Effect of mixed surface terminations on the work function and quantum capacitance of Sc2CT2 monolayer Surf. Sci. (IF 1.9) Pub Date : 2023-10-26 Chang-Chang Cui, Si-Fan Yu, Xiao-Hong Li, Rui-Zhou Zhang, Hong-Ling Cui
-
The effects of chlorine-containing species on cinnabar: A density functional theory investigation into the surface adsorption reactivity of mercury sulfide Surf. Sci. (IF 1.9) Pub Date : 2023-10-24 Aria Tauraso, G. Amalthea Trobare, Lillian G. Kidd, Jessica E. Heimann, Zeev Rosenzweig, Joseph W. Bennett
-
Interaction between electric dipoles on co-adsorption energy of CO molecules and O atoms on Rh surface Surf. Sci. (IF 1.9) Pub Date : 2023-10-20 Kazuya Miura, Shota Yokoo, Fumikazu Kimata
-
Bilayer-by-bilayer growth of vanadyl phthalocyanine molecules on Bi(111) surface Surf. Sci. (IF 1.9) Pub Date : 2023-10-18 Cao Longjiang, Lu Yaochen, Lu Hongping, Wang Hao, Yang Daxiao, Wang Junzhong, Sun Kai, Tao Minlong
-
Structural and electronic characterization of Pb adsorption on clean and Cr or Ni doped Fe(1 0 0) surface: An ab-initio study Surf. Sci. (IF 1.9) Pub Date : 2023-10-05 Simone Giusepponi, Francesco Buonocore, Barbara Ferrucci, Massimo Celino
-
STM study of surface restructuring of oxidized Cu(100) Surf. Sci. (IF 1.9) Pub Date : 2023-10-07 Seth S. Shields, Jay A. Gupta
-
Effect of embedded Cr on the structural phase transition of In/Si(111)4 × 1 Surf. Sci. (IF 1.9) Pub Date : 2023-10-05 L.V. Bondarenko, A.Y. Tupchaya, Y.E. Vekovshinin, D.V. Gruznev, D.A. Olyanich, T.V. Utas, A.N. Mihalyuk, A.V. Zotov, A.A. Saranin
-
Efficient hydrogen production over Bi2Te3-modified TiO2 catalysts: A first principles study Surf. Sci. (IF 1.9) Pub Date : 2023-10-01 Xiaoyan Yu, Xin Cao, Wei Kang, Shanhua Chen, Ao Jiang, Yuhao Luo, Wenwei Deng
First-principles calculations based on the HSE06 exchange-correlation functional were employed to investigate the electronic properties of the TiO2 heterostructure modified with Bi2Te3 co-catalyst. The objective was to gain a deeper understanding of the role of this material in overall photocatalytic hydrogen evolution reaction (HER). We meticulously examined the combined effects of Bi2Te3 and TiO2
-
Hard X-ray photoelectron spectroscopy reveals self-organized structures of electrocatalytic nickel oxy-hydroxides Surf. Sci. (IF 1.9) Pub Date : 2023-09-30 Filippo Longo, Emanuel Billeter, Selim Kazaz, Alessia Cesarini, Marin Nikolic, Aarati Chacko, Patrik Schmutz, Zbynek Novotny, Andreas Borgschulte
-
Rationalizing the mechanism of ethanol dehydrogenation on Pt/C Surf. Sci. (IF 1.9) Pub Date : 2023-09-29 Oskar Cheong, Joachim Pasel, Johannes Häusler, Ralf Peters, Michael H. Eikerling, Piotr M. Kowalski
-
Subsurface nitrogen bonding and thermal stability of low-energy nitrogen implanted H-Diamond (100) surfaces studied by XPS and HREELS Surf. Sci. (IF 1.9) Pub Date : 2023-09-29 Mohan Kumar Kuntumalla, Miriam Fischer, Alon Hoffman
-
Mechanistic study of CO2 hydrogenation to C1 products on Molybdenum step site Surf. Sci. (IF 1.9) Pub Date : 2023-09-22 Zhaochun He, Yonghua Liu, Shuping Luo, Tao Wang
-
Adsorption of noble fission gas atoms Xe and Kr on Ti- and V-based bare MXenes: An ab-initio DFT investigation Surf. Sci. (IF 1.9) Pub Date : 2023-09-19 Saqib Javaid, Akhtar Hussain, Rao Tahir Ali Khan
-
Metal-Organic frameworks with two different metal centers for thiophene adsorption: Synthesis, characterization and mechanism analysis Surf. Sci. (IF 1.9) Pub Date : 2023-09-18 Yatao Wang, Peng Zhang, Hongjuan Li, Qiuju Xu, Shujun Liu, Xiaopeng Liu, Xuehua Guo, Yitao Li, Jinzhang Liu, Sen Dong, Zhi Wei Seh, Qianfan Zhang
-
Atomic-level insights into single-layer Co-promoted MoS2 clusters supported on a rutile TiO2(110) model oxide support Surf. Sci. (IF 1.9) Pub Date : 2023-09-17 M.K. Prabhu, I.M.N. Groot
-
The adsorption behaviors of Cl2 on TiC (100) surface: A density functional theory study Surf. Sci. (IF 1.9) Pub Date : 2023-09-15 Dong Yue, Liangying Wen, Rong Chen, Jianxin Wang, Zhongqing Yang
-
Theoretical study on photocatalytic hydrogen generation performance of two-dimensional GaN/ReS2 heterostructure Surf. Sci. (IF 1.9) Pub Date : 2023-09-09 Jia-Bin Wang, Hong-Sheng Zhao, Nan Zhang, Yan-Hui Wang, Yue Pan, Guo-Qiang Yang, Dong-Dong Wu
One effective way to solve energy crises and environmental problems is to find efficient photocatalysts to decompose water and produce hydrogen. In this work, the electronic structure and optical properties of GaN/ReS2 van der Waals heterostructure were studied by first-principles calculations. The findings demonstrate that the GaN/ReS2 heterostructure is an indirect band gap semiconductor with a band
-
Formation of germanene with free-standing lattice constant Surf. Sci. (IF 1.9) Pub Date : 2023-08-27 Junji Yuhara, Daiki Matsuba, Masaki Ono, Akio Ohta, Seiichi Miyazaki, Masaaki Araidai, Sho-ichi Takakura, Masashi Nakatake, Guy Le Lay
-
On-surface stepwise dehalogenative homocoupling of 2,7-dibromotriphenylene on Au(111) surface Surf. Sci. (IF 1.9) Pub Date : 2023-08-22 Yufen Hu, Xinli Leng, Qiujie Li, Zhongping Wang, Xiaoqing Liu, Li Wang
-
Adsorption of gas molecules on monolayer As/Sb lateral heterostructures investigated by first principles Surf. Sci. (IF 1.9) Pub Date : 2023-08-24 Dequan Zhang, Xiaozhe Zhang, Dan Fang, Dengkui Wang, Xiaohua Wang, Bo Li, Jinhua Li, Yingjiao Zhai, Xueying Chu, Dongbo Wang, Hongbin Zhao, Xuan Fang
-
Hazardous (NO2, NO, CO, CO2, SO2, and NH3) molecules interacting with Pt-decorated β12 borophene. A first-principle study Surf. Sci. (IF 1.9) Pub Date : 2023-08-11 Jonas Anversa, Rogério J. Baierle, Caroline J. Rupp
-
Phase diagrams of semi-infinite systems by renormalization group theory and Monte Carlo simulation Surf. Sci. (IF 1.9) Pub Date : 2023-08-09 O. Elgarraoui, H. Saadi, M. Monkade, N. Hachem, M. El Bouziani
-
Molecular dynamics simulation of the influence of doping on the water absorption characteristics of kaolinite Surf. Sci. (IF 1.9) Pub Date : 2023-08-02 Tianyu Li, Zhaoyun Chai, Zeqian Yang, Ke Yan, Xiangyu Liu, Chang Xiao
-
Oxidation and corrosion investigation on Ti2AlV (110) surface using first principle approach Surf. Sci. (IF 1.9) Pub Date : 2023-07-23 D.M. Tshwane, R. Modiba
-
Surface evolution of Pt/MoO3/4H-SiC(0001) investigated by in situ near-ambient pressure X-ray photoelectron spectroscopy Surf. Sci. (IF 1.9) Pub Date : 2023-07-17 Xiangrui Geng, Yishui Ding, Yuan Liu, Xiangyu Hou, Tengyu Jin, Wei Chen
-
Temperature dependent ARPES of the metallic-like bands in Si(553)-Au Surf. Sci. (IF 1.9) Pub Date : 2023-07-13 Lenart Dudy, Piotr Chudzinski, Julian Aulbach, Victor Rogalev, Jörg Schäfer, Ralph Claessen
-
Nonmetal (B, C, N, O, F) doping regulates the electron distribution of monolayer MoS2 for Hg0 adsorption Surf. Sci. (IF 1.9) Pub Date : 2023-07-04 Le Li, Yucheng Chen, Can Zhang, Ziqi Yuan, Ping Wang, Haoshan Gao, Xiaoying Hu, Yafei Zhao