Effect of Single-Layer MoS 2 on the Geometry, Electronic Structure, and Reactivity of Transition Metal Nanoparticles

Rawal, Takat B.; Le, Duy; Rahman, Talat S.

doi:10.1021/acs.jpcc.7b00036

Effect of Single-Layer MoS ₂ on the Geometry, Electronic Structure, and Reactivity of Transition Metal Nanoparticles

Journal Article · Mon Feb 20 00:00:00 EST 2017 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.7b00036· OSTI ID:1480460

^[1]; Le, Duy ^[1]; Rahman, Talat S. ^[2]

Univ. of Central Florida, Orlando, FL (United States). Dept. of Physics
Univ. of Central Florida, Orlando, FL (United States). Dept. of Physics; Max-Planck Inst. für Festkörperforschung, Stuttgart (Germany)

We present results of ab initio density functional theory (DFT) based calculations of the geometry, electronic structure, and reactivity of subnanometer-sized (29-atom) transition metal nanoparticles (NPs) (Cu₂₉, Ag₂₉, and Au₂₉) supported on single-layer MoS₂. As compared to its pristine form, defect-laden MoS₂ (with a S vacancy row) has relatively larger effect on the above properties of the NPs. The NPs bind more strongly on defect-laden than on pristine MoS₂ (in the order Cu₂₉ > Ag₂₉ > Au₂₉), confirming the important role of vacancies in stabilizing the NPs on the support. The presence of vacancies also leads to an increase in charge transfer from the NPs to MoS₂ (with the same elemental trend as for their binding energy) and to a shift of the d-band center of the NPs further toward the Fermi level, in turn influencing their propensity toward chemical activity. We examine the adsorption and dissociation of O₂ as the prototype reactions and find that there is no barrier for O₂ to adsorb on top of an atom at the NP apex, where the frontier orbitals are localized, and that the dissociation channel proceeds through a chemisorbed state. The presence of the support leads to increase in the number of sites at which O₂ can adsorb with similar binding energy (<0.1 eV difference). Interestingly, energy barriers for both dissociation and recombination of O₂, when adsorbing at the NP apex, increase in the presence of the MoS₂ support. However, since the increase in the barrier for recombination is much larger than for dissociation, the latter should be more favored. Lastly, in particular, for defect-laden MoS₂ supported Au₂₉ the recombination faces a barrier of 1.36 eV whereas the dissociation does 0.5 eV, implying that the defect-laden support may significantly improve the catalytic performance of Au29 toward oxidation reaction.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE

Grant/Contract Number:: FG02-07ER15842

OSTI ID:: 1480460

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 13 Vol. 121; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (96)

Core/Shell Nanoparticles as Electrocatalysts for Fuel Cell Reactions Luo, Jin; Wang, Lingyan; Mott, Derrick Advanced Materials, Vol. 20, Issue 22 https://doi.org/10.1002/adma.200703009	journal	November 2008
Water Gas Shift Reaction on Cu and Au Nanoparticles Supported on CeO2(111) and ZnO(000): Intrinsic Activity and Importance of Support Interactions Rodriguez, José A.; Liu, Ping; Hrbek, Jan Angewandte Chemie, Vol. 119, Issue 8 https://doi.org/10.1002/ange.200603931	journal	February 2007
Trends in the Catalytic CO Oxidation Activity of Nanoparticles Falsig, Hanne; Hvolbæk, Britt; Kristensen, Iben S. Angewandte Chemie, Vol. 120, Issue 26 https://doi.org/10.1002/ange.200801479	journal	June 2008
Water Gas Shift Reaction on Cu and Au Nanoparticles Supported on CeO2(111) and ZnO(000): Intrinsic Activity and Importance of Support Interactions Rodriguez, José A.; Liu, Ping; Hrbek, Jan Angewandte Chemie International Edition, Vol. 46, Issue 8 https://doi.org/10.1002/anie.200603931	journal	February 2007
Active Oxygen on a Au/TiO2 Catalyst: Formation, Stability, and CO Oxidation Activity Widmann, Daniel; Behm, R. Jürgen Angewandte Chemie International Edition, Vol. 50, Issue 43 https://doi.org/10.1002/anie.201102062	journal	July 2011
Mechanism and Active Sites of the Oxidation of CO over Au/TiO2 Fujitani, Tadahiro; Nakamura, Isao Angewandte Chemie International Edition, Vol. 50, Issue 43 https://doi.org/10.1002/anie.201104694	journal	September 2011
The Synthesis of Size- and Color-Controlled Silver Nanoparticles by Using Microwave Heating and their Enhanced Catalytic Activity by Localized Surface Plasmon Resonance Fuku, Kojirou; Hayashi, Ryunosuke; Takakura, Shuhei Angewandte Chemie International Edition, Vol. 52, Issue 29 https://doi.org/10.1002/anie.201301652	journal	June 2013
Molecular Understanding of Reactivity and Selectivity for Methanol Oxidation at the Au/TiO ₂ Interface Farnesi Camellone, Matteo; Zhao, Jianli; Jin, Lanying Angewandte Chemie International Edition, Vol. 52, Issue 22 https://doi.org/10.1002/anie.201301868	journal	April 2013
Critical Size for O ₂ Dissociation by Au Nanoparticles Roldán, Alberto; González, Silvia; Ricart, Josep Manel ChemPhysChem, Vol. 10, Issue 2 https://doi.org/10.1002/cphc.200800702	journal	February 2009
Highly Sensitive and Selective Determination of Dopamine in the Presence of Ascorbic Acid Using Gold Nanoparticles-Decorated MoS ₂ Nanosheets Modified Electrode Su, Shao; Sun, Haofan; Xu, Fei Electroanalysis, Vol. 25, Issue 11 https://doi.org/10.1002/elan.201300332	journal	October 2013
First-principle calculations on CO oxidation catalyzed by a gold nanoparticle Chen, Hsin-Tsung; Chang, Jee-Gong; Ju, Shin-Pon Journal of Computational Chemistry https://doi.org/10.1002/jcc.21314	journal	January 2009
Mechanism of the aerobic oxidation of methanol to formic acid on Au ₈ ⁻ : A DFT study Karanjit, Sangita; Bobuatong, Karan; Fukuda, Ryoichi International Journal of Quantum Chemistry, Vol. 113, Issue 4 https://doi.org/10.1002/qua.24056	journal	March 2012
Au Nanoparticle-Modified MoS ₂ Nanosheet-Based Photoelectrochemical Cells for Water Splitting Yin, Zongyou; Chen, Bo; Bosman, Michel Small, Vol. 10, Issue 17 https://doi.org/10.1002/smll.201400124	journal	March 2014
Insights into the reactivity of supported Au nanoparticles: combining theory and experiments Janssens, Ton V. W.; Clausen, Bjerne S.; Hvolbæk, Britt Topics in Catalysis, Vol. 44, Issue 1-2 https://doi.org/10.1007/s11244-007-0335-3	journal	June 2007
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Oxygen chemisorption on Au nanoparticles Franceschetti, A.; Pennycook, S. J.; Pantelides, S. T. Chemical Physics Letters, Vol. 374, Issue 5-6 https://doi.org/10.1016/S0009-2614(03)00725-5	journal	June 2003
Pathways to dissociation of O2 on Cu (110) surface: first principles simulations Liem, S. Y.; Clarke, J. H. R.; Kresse, G. Surface Science, Vol. 459, Issue 1-2 https://doi.org/10.1016/S0039-6028(00)00451-9	journal	July 2000
Adsorption and dissociation of O2 on Cu(): thermochemistry, reaction barrier and the effect of strain Xu, Ye; Mavrikakis, Manos Surface Science, Vol. 494, Issue 2 https://doi.org/10.1016/S0039-6028(01)01464-9	journal	November 2001
Electronic structures of Au supported on TiO2 Okazaki, K.; Ichikawa, S.; Maeda, Y. Applied Catalysis A: General, Vol. 291, Issue 1-2 https://doi.org/10.1016/j.apcata.2005.02.047	journal	September 2005
Water-gas shift activity of Cu surfaces and Cu nanoparticles supported on metal oxides Rodriguez, J. A.; Liu, P.; Wang, X. Catalysis Today, Vol. 143, Issue 1-2 https://doi.org/10.1016/j.cattod.2008.08.022	journal	May 2009
A fast and robust algorithm for Bader decomposition of charge density Henkelman, Graeme; Arnaldsson, Andri; Jónsson, Hannes Computational Materials Science, Vol. 36, Issue 3 https://doi.org/10.1016/j.commatsci.2005.04.010	journal	June 2006
Facile synthesis of MoS2 nanosheet-silver nanoparticles composite for surface enhanced Raman scattering and electrochemical activity Zhao, Jun; Zhang, Zhaochun; Yang, Shanshan Journal of Alloys and Compounds, Vol. 559 https://doi.org/10.1016/j.jallcom.2013.01.067	journal	May 2013
On the origin of the catalytic activity of gold nanoparticles for low-temperature CO oxidation Lopez, N. Journal of Catalysis, Vol. 223, Issue 1 https://doi.org/10.1016/j.jcat.2004.01.001	journal	April 2004
Location and coordination of promoter atoms in Co- and Ni-promoted MoS2-based hydrotreating catalysts Lauritsen, J.; Kibsgaard, J.; Olesen, G. Journal of Catalysis, Vol. 249, Issue 2 https://doi.org/10.1016/j.jcat.2007.04.013	journal	July 2007
Activation of a Au/CeO2 catalyst for the CO oxidation reaction by surface oxygen removal/oxygen vacancy formation Widmann, D.; Leppelt, R.; Behm, R. Journal of Catalysis, Vol. 251, Issue 2 https://doi.org/10.1016/j.jcat.2007.07.026	journal	October 2007
MoS2 nanosheet functionalized with Cu nanoparticles and its application for glucose detection Huang, Jingwei; Dong, Zhengping; Li, Yanrong Materials Research Bulletin, Vol. 48, Issue 11 https://doi.org/10.1016/j.materresbull.2013.07.060	journal	November 2013
Water–gas shift activity of Au and Cu nanoparticles supported on molybdenum oxides Rodríguez, J. A.; Liu, P.; Hrbek, J. Journal of Molecular Catalysis A: Chemical, Vol. 281, Issue 1-2 https://doi.org/10.1016/j.molcata.2007.07.032	journal	February 2008
Carbon supported Ag nanoparticles with different particle size as cathode catalysts for anion exchange membrane direct glycerol fuel cells Wang, Zhichao; Xin, Le; Zhao, Xusheng Renewable Energy, Vol. 62 https://doi.org/10.1016/j.renene.2013.08.005	journal	February 2014
Synthesis of Ag-MoS2/chitosan nanocomposite and its application for catalytic oxidation of tryptophan Xia, Xiaohong; Zheng, Zhixiang; Zhang, Yan Sensors and Actuators B: Chemical, Vol. 192 https://doi.org/10.1016/j.snb.2013.10.096	journal	March 2014
Catalytically Active Gold: From Nanoparticles to Ultrathin Films Chen, Mingshu; Goodman, D. Wayne Accounts of Chemical Research, Vol. 39, Issue 10 https://doi.org/10.1021/ar040309d	journal	October 2006
Theoretical and Experimental Insights into the Origin of the Catalytic Activity of Subnanometric Gold Clusters: Attempts to Predict Reactivity with Clusters and Nanoparticles of Gold Boronat, Mercedes; Leyva-Pérez, Antonio; Corma, Avelino Accounts of Chemical Research, Vol. 47, Issue 3 https://doi.org/10.1021/ar400068w	journal	June 2013
Insights into Catalytic Oxidation at the Au/TiO ₂ Dual Perimeter Sites Green, Isabel X.; Tang, Wenjie; Neurock, Matthew Accounts of Chemical Research, Vol. 47, Issue 3 https://doi.org/10.1021/ar400196f	journal	December 2013
Activation of Molecular Oxygen and the Nature of the Active Oxygen Species for CO Oxidation on Oxide Supported Au Catalysts Widmann, D.; Behm, R. J. Accounts of Chemical Research, Vol. 47, Issue 3 https://doi.org/10.1021/ar400203e	journal	December 2013
Heterogeneous Catalysts for Liquid-Phase Oxidations: Philosophers' Stones or Trojan Horses? Sheldon, Roger A.; Wallau, Martin; Arends, Isabel W. C. E. Accounts of Chemical Research, Vol. 31, Issue 8 https://doi.org/10.1021/ar9700163	journal	August 1998
Heterogeneous Gold-Based Catalysis for Green Chemistry: Low-Temperature CO Oxidation and Propene Oxidation Min, Byoung Koun; Friend, Cynthia M. Chemical Reviews, Vol. 107, Issue 6 https://doi.org/10.1021/cr050954d	journal	June 2007
Effects of the Support on the Performance and Promotion of (Ni)MoS ₂ Catalysts for Simultaneous Hydrodenitrogenation and Hydrodesulfurization Gutiérrez, Oliver Y.; Singh, Srujan; Schachtl, Eva ACS Catalysis, Vol. 4, Issue 5 https://doi.org/10.1021/cs500034d	journal	April 2014
CO Oxidation at the Au/TiO ₂ Boundary: The Role of the Au/Ti _5c Site Duan, Zhiyao; Henkelman, Graeme ACS Catalysis, Vol. 5, Issue 3 https://doi.org/10.1021/cs501610a	journal	February 2015
Modeling the Partial Atomic Charges in Inorganometallic Molecules and Solids and Charge Redistribution in Lithium-Ion Cathodes Wang, Bo; Li, Shaohong L.; Truhlar, Donald G. Journal of Chemical Theory and Computation, Vol. 10, Issue 12 https://doi.org/10.1021/ct500790p	journal	November 2014
Catalytic CO Oxidation by a Gold Nanoparticle: A Density Functional Study Lopez, Nuria; Nørskov, Jens K. Journal of the American Chemical Society, Vol. 124, Issue 38 https://doi.org/10.1021/ja026998a	journal	September 2002
Effect of Subsurface Oxygen on the Reactivity of the Ag(111) Surface Xu, Ye; Greeley, Jeff; Mavrikakis, Manos Journal of the American Chemical Society, Vol. 127, Issue 37 https://doi.org/10.1021/ja043727m	journal	September 2005
Identifying an O ₂ Supply Pathway in CO Oxidation on Au/TiO ₂ (110): A Density Functional Theory Study on the Intrinsic Role of Water Liu, L. M.; McAllister, B.; Ye, H. Q. Journal of the American Chemical Society, Vol. 128, Issue 12 https://doi.org/10.1021/ja056801p	journal	March 2006
Activation of Oxygen by Metallic Gold in Au/TiO ₂ Catalysts Weiher, Norbert; Beesley, Angela M.; Tsapatsaris, Nikolaos Journal of the American Chemical Society, Vol. 129, Issue 8 https://doi.org/10.1021/ja067316c	journal	February 2007
CO Oxidation Mechanism on CeO ₂ -Supported Au Nanoparticles Kim, Hyun You; Lee, Hyuck Mo; Henkelman, Graeme Journal of the American Chemical Society, Vol. 134, Issue 3 https://doi.org/10.1021/ja207510v	journal	January 2012
Rationale for the Higher Reactivity of Interfacial Sites in Methanol Decomposition on Au ₁₃ /TiO ₂ (110) Hong, Sampyo; Rahman, Talat S. Journal of the American Chemical Society, Vol. 135, Issue 20 https://doi.org/10.1021/ja4010738	journal	May 2013
The Role of Reducible Oxide–Metal Cluster Charge Transfer in Catalytic Processes: New Insights on the Catalytic Mechanism of CO Oxidation on Au/TiO ₂ from ab Initio Molecular Dynamics Wang, Yang-Gang; Yoon, Yeohoon; Glezakou, Vassiliki-Alexandra Journal of the American Chemical Society, Vol. 135, Issue 29 https://doi.org/10.1021/ja402063v	journal	July 2013
Monodisperse Au Nanoparticles for Selective Electrocatalytic Reduction of CO ₂ to CO Zhu, Wenlei; Michalsky, Ronald; Metin, Önder Journal of the American Chemical Society, Vol. 135, Issue 45 https://doi.org/10.1021/ja409445p	journal	October 2013
Adsorption and Dissociation of O ₂ on Gold Surfaces: Effect of Steps and Strain Xu, Ye; Mavrikakis, Manos The Journal of Physical Chemistry B, Vol. 107, Issue 35 https://doi.org/10.1021/jp034380x	journal	September 2003
The Adsorption and Dissociation of O ₂ on Cu Low-Index Surfaces Diao, Zhao Yu; Han, Ling Li; Wang, Ze Xin The Journal of Physical Chemistry B, Vol. 109, Issue 12 https://doi.org/10.1021/jp0457803	journal	March 2005
Effects of Hydrogen on the Reactivity of O ₂ toward Gold Nanoparticles and Surfaces Barrio, Laura; Liu, Ping; Rodriguez, Jose A. The Journal of Physical Chemistry C, Vol. 111, Issue 51 https://doi.org/10.1021/jp073552d	journal	December 2007
Single-Layer MoS ₂ with Sulfur Vacancies: Structure and Catalytic Application Le, Duy; Rawal, Takat B.; Rahman, Talat S. The Journal of Physical Chemistry C, Vol. 118, Issue 10 https://doi.org/10.1021/jp411256g	journal	March 2014
Quantifying the Impact of Relativity and of Dispersion Interactions on the Activation of Molecular Oxygen Promoted by Noble Metal Nanoparticles Kanoun, Mohammed Benali; Cavallo, Luigi The Journal of Physical Chemistry C, Vol. 118, Issue 25 https://doi.org/10.1021/jp503853f	journal	June 2014
Understanding the Biosynthesis and Catalytic Activity of Pd, Pt, and Ag Nanoparticles in Hydrogenation and Suzuki Coupling Reactions at the Nano–Bio Interface Das, Sujoy K.; Parandhaman, Thanusu; Pentela, Nagaraju The Journal of Physical Chemistry C, Vol. 118, Issue 42 https://doi.org/10.1021/jp508211t	journal	October 2014
The Effect of Water on the CO Oxidation on Ag(111) and Au(111) Surfaces: A First-Principle Study Su, Hai-Yan; Yang, Ming-Mei; Bao, Xin-He The Journal of Physical Chemistry C, Vol. 112, Issue 44 https://doi.org/10.1021/jp803400p	journal	October 2008
Design of Robust and Reactive Nanoparticles with Atomic Precision: 13Ag-Ih and 12Ag−1X (X = Pd, Pt, Au, Ni, or Cu) Core−Shell Nanoparticles Kim, Hyun You; Kim, Da Hye; Ryu, Ji Hoon The Journal of Physical Chemistry C, Vol. 113, Issue 35 https://doi.org/10.1021/jp905047h	journal	August 2009
Enhanced Electrocatalytic Properties of Transition-Metal Dichalcogenides Sheets by Spontaneous Gold Nanoparticle Decoration Kim, Jaemyung; Byun, Segi; Smith, Alexander J. The Journal of Physical Chemistry Letters, Vol. 4, Issue 8 https://doi.org/10.1021/jz400507t	journal	March 2013
Ethylene Epoxidation on a Au Nanoparticle versus a Au(111) Surface: A DFT Study Chen, Hsin-Tsung; Chang, Jee-Gong; Ju, Shin-Pon The Journal of Physical Chemistry Letters, Vol. 1, Issue 4 https://doi.org/10.1021/jz900469f	journal	January 2010
Complete CO Oxidation over Cu ₂ O Nanoparticles Supported on Silica Gel White, Brian; Yin, Ming; Hall, Andrew Nano Letters, Vol. 6, Issue 9 https://doi.org/10.1021/nl061457v	journal	September 2006
Optical Properties of Metal–Molybdenum Disulfide Hybrid Nanosheets and Their Application for Enhanced Photocatalytic Hydrogen Evolution Yang, Lei; Zhong, Ding; Zhang, Jingyu ACS Nano, Vol. 8, Issue 7 https://doi.org/10.1021/nn501807y	journal	June 2014
Electronic perturbations Campbell, Charles T. Nature Chemistry, Vol. 4, Issue 8 https://doi.org/10.1038/nchem.1412	journal	July 2012
Solution-phase epitaxial growth of noble metal nanostructures on dispersible single-layer molybdenum disulfide nanosheets Huang, Xiao; Zeng, Zhiyuan; Bao, Shuyu Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms2472	journal	February 2013
Exploring atomic defects in molybdenum disulphide monolayers Hong, Jinhua; Hu, Zhixin; Probert, Matt Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms7293	journal	February 2015
Support nanostructure boosts oxygen transfer to catalytically active platinum nanoparticles Vayssilov, Georgi N.; Lykhach, Yaroslava; Migani, Annapaola Nature Materials, Vol. 10, Issue 4 https://doi.org/10.1038/nmat2976	journal	March 2011
Atomic origins of the high catalytic activity of nanoporous gold Fujita, Takeshi; Guan, Pengfei; McKenna, Keith Nature Materials, Vol. 11, Issue 9 https://doi.org/10.1038/nmat3391	journal	August 2012
Selective Decoration of Au Nanoparticles on Monolayer MoS2 Single Crystals Shi, Yumeng; Huang, Jing-Kai; Jin, Limin Scientific Reports, Vol. 3, Issue 1 https://doi.org/10.1038/srep01839	journal	May 2013
Photoluminescence quenching in gold - MoS2 hybrid nanoflakes Bhanu, Udai; Islam, Muhammad R.; Tetard, Laurene Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep05575	journal	July 2014
Beyond the use of modifiers in selective alkyne hydrogenation: silver and gold nanocatalysts in flow mode for sustainable alkene production Vilé, Gianvito; Pérez-Ramírez, Javier Nanoscale, Vol. 6, Issue 22 https://doi.org/10.1039/C4NR02777A	journal	January 2014
Atomistic insight into the oxidation of monolayer transition metal dichalcogenides: from structures to electronic properties Liu, Hongsheng; Han, Nannan; Zhao, Jijun RSC Advances, Vol. 5, Issue 23 https://doi.org/10.1039/C4RA17320A	journal	January 2015
CO oxidation catalyzed by neutral and anionic Cu ₂₀ clusters: relationship between charge and activity Ma, Li; Melander, Marko; Laasonen, Kari Physical Chemistry Chemical Physics, Vol. 17, Issue 10 https://doi.org/10.1039/C5CP00365B	journal	January 2015
Facile synthesis of a Ag/MoS ₂ nanocomposite photocatalyst for enhanced visible-light driven hydrogen gas evolution Cheah, A. J.; Chiu, W. S.; Khiew, P. S. Catalysis Science & Technology, Vol. 5, Issue 8 https://doi.org/10.1039/C5CY00464K	journal	January 2015
MoS ₂ nanosheets decorated with gold nanoparticles for rechargeable Li–O ₂ batteries Zhang, Panpan; Lu, Xueyi; Huang, Ying Journal of Materials Chemistry A, Vol. 3, Issue 28 https://doi.org/10.1039/C5TA02945G	journal	January 2015
Improving performance of MoS ₂ -based electrochemical sensors by decorating noble metallic nanoparticles on the surface of MoS ₂ nanosheet Su, Shao; Cao, Wenfang; Zhang, Chi RSC Advances, Vol. 6, Issue 80 https://doi.org/10.1039/C6RA12401A	journal	January 2016
General synthesis of noble metal (Au, Ag, Pd, Pt) nanocrystal modified MoS ₂ nanosheets and the enhanced catalytic activity of Pd–MoS ₂ for methanol oxidation Yuwen, Lihui; Xu, Fei; Xue, Bing Nanoscale, Vol. 6, Issue 11 https://doi.org/10.1039/c3nr06084e	journal	January 2014
Gold nanoparticle-decorated MoS2 nanosheets for simultaneous detection of ascorbic acid, dopamine and uric acid Sun, Haofan; Chao, Jie; Zuo, Xiaolei RSC Advances, Vol. 4, Issue 52 https://doi.org/10.1039/c4ra04046e	journal	January 2014
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
Oxygen adsorption on Au clusters and a rough Au(111) surface: The role of surface flatness, electron confinement, excess electrons, and band gap Mills, Greg; Gordon, Mark S.; Metiu, Horia The Journal of Chemical Physics, Vol. 118, Issue 9 https://doi.org/10.1063/1.1542879	journal	March 2003
Water-gas-shift reaction on metal nanoparticles and surfaces Liu, Ping; Rodriguez, José A. The Journal of Chemical Physics, Vol. 126, Issue 16 https://doi.org/10.1063/1.2722747	journal	April 2007
Dissociative dynamics of spin-triplet and spin-singlet O2 on Ag(100) Alducin, M.; Busnengo, H. F.; Muiño, R. Díez The Journal of Chemical Physics, Vol. 129, Issue 22 https://doi.org/10.1063/1.3012354	journal	December 2008
Sticking and thermal desorption of O2 on Ag(001) Buatier de Mongeot, F.; Rocca, M.; Cupolillo, A. The Journal of Chemical Physics, Vol. 106, Issue 2 https://doi.org/10.1063/1.473406	journal	January 1997
Chemical accuracy for the van der Waals density functional Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos Journal of Physics: Condensed Matter, Vol. 22, Issue 2 https://doi.org/10.1088/0953-8984/22/2/022201	journal	December 2009
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Structural and electronic properties of Au on TiO 2 ( 110 ) Yang, Zongxian; Wu, Ruqian; Goodman, D. W. Physical Review B, Vol. 61, Issue 20 https://doi.org/10.1103/PhysRevB.61.14066	journal	May 2000
Oxygen adsorption on Ag(111): A density-functional theory investigation Li, Wei-Xue; Stampfl, Catherine; Scheffler, Matthias Physical Review B, Vol. 65, Issue 7 https://doi.org/10.1103/PhysRevB.65.075407	journal	January 2002
Adiabatic potential-energy surfaces for oxygen on Al(111) Yourdshahyan, Y.; Razaznejad, B.; Lundqvist, B. I. Physical Review B, Vol. 65, Issue 7 https://doi.org/10.1103/PhysRevB.65.075416	journal	February 2002
Oxygen adsorption on Cu(100): First-principles pseudopotential calculations Alatalo, M.; Jaatinen, S.; Salo, P. Physical Review B, Vol. 70, Issue 24 https://doi.org/10.1103/PhysRevB.70.245417	journal	December 2004
Nonadiabatic effects in the dissociation of oxygen molecules at the Al(111) surface Behler, Jörg; Reuter, Karsten; Scheffler, Matthias Physical Review B, Vol. 77, Issue 11 https://doi.org/10.1103/PhysRevB.77.115421	journal	March 2008
Van der Waals density functionals applied to solids Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos Physical Review B, Vol. 83, Issue 19 https://doi.org/10.1103/PhysRevB.83.195131	journal	May 2011
From point to extended defects in two-dimensional MoS 2 : Evolution of atomic structure under electron irradiation Komsa, Hannu-Pekka; Kurasch, Simon; Lehtinen, Ossi Physical Review B, Vol. 88, Issue 3 https://doi.org/10.1103/PhysRevB.88.035301	journal	July 2013
Adsorption, diffusion, and vibration of oxygen on Ag ( 110 ) Rawal, Takat B.; Hong, Sampyo; Pulkkinen, Aki Physical Review B, Vol. 92, Issue 3 https://doi.org/10.1103/PhysRevB.92.035444	journal	July 2015
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Active Role of Oxide Support during CO Oxidation at A u / M g O Molina, L. M.; Hammer, B. Physical Review Letters, Vol. 90, Issue 20 https://doi.org/10.1103/PhysRevLett.90.206102	journal	May 2003
Dissociation of O 2 at Al(111): The Role of Spin Selection Rules Behler, Jörg; Delley, Bernard; Lorenz, Sönke Physical Review Letters, Vol. 94, Issue 3 https://doi.org/10.1103/PhysRevLett.94.036104	journal	January 2005
The Structure of Catalytically Active Gold on Titania Chen, M. S. Science, Vol. 306, Issue 5694 https://doi.org/10.1126/science.1102420	journal	October 2004
Identification of Active Edge Sites for Electrochemical H₂ Evolution from MoS₂ Nanocatalysts Jaramillo, T. F.; Jorgensen, K. P.; Bonde, J. Science, Vol. 317, Issue 5834, p. 100-102 https://doi.org/10.1126/science.1141483	journal	July 2007
Spectroscopic Observation of Dual Catalytic Sites During Oxidation of CO on a Au/TiO2 Catalyst Green, I. X.; Tang, W.; Neurock, M. Science, Vol. 333, Issue 6043 https://doi.org/10.1126/science.1207272	journal	August 2011
Adsorption of gas molecules on monolayer MoS2 and effect of applied electric field Yue, Qu; Shao, Zhengzheng; Chang, Shengli Nanoscale Research Letters, Vol. 8, Issue 1 https://doi.org/10.1186/1556-276X-8-425	journal	January 2013

Cited By (2)

First principles study on 2H–1T′ transition in MoS 2 with copper Huang, H. H.; Fan, Xiaofeng; Singh, David J. Physical Chemistry Chemical Physics, Vol. 20, Issue 42 https://doi.org/10.1039/c8cp05445b	journal	January 2018
MoS ₂ -supported gold nanoparticle for CO hydrogenation Rawal, Takat B.; Le, Duy; Rahman, Talat S. Journal of Physics: Condensed Matter, Vol. 29, Issue 41 https://doi.org/10.1088/1361-648x/aa8314	journal	September 2017

Similar Records

A Single Layer of MoS₂ Activates Gold for Room Temperature CO Oxidation on an Inert Silica Substrate

Journal Article · Tue Feb 19 19:00:00 EST 2019 · Journal of Physical Chemistry. C · OSTI ID:1530185

Destruction of SO2 on Au and Cu Nanoparticles Dispersed on MgO(100) and CeO2(111)

Journal Article · Thu Mar 25 00:00:00 EDT 2010 · Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory · OSTI ID:1004643

Destruction of SO2 on Au and Cu Nanoparticles Dispersed on MgO(100) and CeO2(111)

Journal Article · Thu Dec 31 23:00:00 EST 2009 · Journal of Physical Chemistry A · OSTI ID:1019945

Related Subjects

36 MATERIALS SCIENCE
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
77 NANOSCIENCE AND NANOTECHNOLOGY