DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Effects of ensembles, ligand, and strain on adsorbate binding to alloy surfaces


Effects of ensembles, ligand, and strain on adsorbate binding to alloy surfaces

 [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Univ. of Texas, Austin, TX (United States). Dept. of Chemistry and the Institute for Computational Engineering and Sciences
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of Texas, Austin, TX (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1617173
Grant/Contract Number:  
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 149; Journal Issue: 17; Journal ID: ISSN 0021-9606
American Institute of Physics (AIP)
Country of Publication:
United States

Citation Formats

Li, Hao, Shin, Kihyun, and Henkelman, Graeme. Effects of ensembles, ligand, and strain on adsorbate binding to alloy surfaces. United States: N. p., 2018. Web. doi:10.1063/1.5053894.
Li, Hao, Shin, Kihyun, & Henkelman, Graeme. Effects of ensembles, ligand, and strain on adsorbate binding to alloy surfaces. United States.
Li, Hao, Shin, Kihyun, and Henkelman, Graeme. Fri . "Effects of ensembles, ligand, and strain on adsorbate binding to alloy surfaces". United States.
title = {Effects of ensembles, ligand, and strain on adsorbate binding to alloy surfaces},
author = {Li, Hao and Shin, Kihyun and Henkelman, Graeme},
abstractNote = {Effects of ensembles, ligand, and strain on adsorbate binding to alloy surfaces},
doi = {10.1063/1.5053894},
journal = {Journal of Chemical Physics},
number = 17,
volume = 149,
place = {United States},
year = {2018},
month = {11}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 75 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Using scaling relations to understand trends in the catalytic activity of transition metals
journal, January 2008

Rapid Synthesis of Rhodium-Palladium Alloy Nanocatalysts
journal, September 2017

A Theoretical and Experimental Approach for Correlating Nanoparticle Structure and Electrocatalytic Activity
journal, May 2015

Oxygen Reduction Reaction on Classically Immiscible Bimetallics: A Case Study of RhAu
journal, January 2018

  • Li, Hao; Luo, Long; Kunal, Pranaw
  • The Journal of Physical Chemistry C, Vol. 122, Issue 5
  • DOI: 10.1021/acs.jpcc.7b10974

Carbothermal shock synthesis of high-entropy-alloy nanoparticles
journal, March 2018

Tuning the Oxygen Reduction Activity of Pd Shell Nanoparticles with Random Alloy Cores
journal, September 2012

  • Zhang, Liang; Henkelman, Graeme
  • The Journal of Physical Chemistry C, Vol. 116, Issue 39
  • DOI: 10.1021/jp305367z

Design of Pt-Shell Nanoparticles with Alloy Cores for the Oxygen Reduction Reaction
journal, September 2013

  • Zhang, Liang; Iyyamperumal, Ravikumar; Yancey, David F.
  • ACS Nano, Vol. 7, Issue 10
  • DOI: 10.1021/nn403788a

Low-Temperature Hydrogenation of Acetaldehyde to Ethanol on H-Precovered Au(111)
journal, May 2011

  • Pan, Ming; Flaherty, David W.; Mullins, C. Buddie
  • The Journal of Physical Chemistry Letters, Vol. 2, Issue 12
  • DOI: 10.1021/jz200577n

Vegard’s law
journal, March 1991

Hydrogen adsorption on bimetallic PdAu(111) surface alloys: minimum adsorption ensemble, ligand and ensemble effects, and ensemble confinement
journal, January 2014

  • Takehiro, Naoki; Liu, Ping; Bergbreiter, Andreas
  • Phys. Chem. Chem. Phys., Vol. 16, Issue 43
  • DOI: 10.1039/c4cp02589j

Interactions of Hydrogen and Carbon Monoxide on Pd–Au Bimetallic Surfaces
journal, January 2014

  • Yu, Wen-Yueh; Mullen, Gregory M.; Mullins, C. Buddie
  • The Journal of Physical Chemistry C, Vol. 118, Issue 4
  • DOI: 10.1021/jp411299e

Projector augmented-wave method
journal, December 1994

Beneficial Effects of Microwave-Assisted Heating versus Conventional Heating in Noble Metal Nanoparticle Synthesis
journal, October 2012

  • Dahal, Naween; García, Stephany; Zhou, Jiping
  • ACS Nano, Vol. 6, Issue 11
  • DOI: 10.1021/nn3038918

Effect of surface temperature on the sorption of hydrogen by Pd(111)
journal, March 1987

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/physrevlett.77.3865

A computational study of supported Cu-based bimetallic nanoclusters for CO oxidation
journal, January 2018

  • Liu, Yulu; Li, Hao; Cen, Wanglai
  • Physical Chemistry Chemical Physics, Vol. 20, Issue 11
  • DOI: 10.1039/c7cp08578h

Dehydrogenation Selectivity of Ethanol on Close-Packed Transition Metal Surfaces: A Computational Study of Monometallic, Pd/Au, and Rh/Au Catalysts
journal, December 2017

Fibre-optic sensor based on surface plasmon resonance with Ag–Au alloy nanoparticle films
journal, December 2005

Hydrogen-storage materials for mobile applications
journal, November 2001

  • Schlapbach, Louis; Züttel, Andreas
  • Nature, Vol. 414, Issue 6861
  • DOI: 10.1038/35104634

Chemical and Electronic Effects of Ni in Pt/Ni and Pt/Ru/Ni Alloy Nanoparticles in Methanol Electrooxidation
journal, February 2002

  • Park, Kyung-Won; Choi, Jong-Ho; Kwon, Boo-Kil
  • The Journal of Physical Chemistry B, Vol. 106, Issue 8
  • DOI: 10.1021/jp013168v

Role of Geometric Relaxation in Oxygen Binding to Metal Nanoparticles
journal, May 2011

  • Lu, Chun-Yaung; Henkelman, Graeme
  • The Journal of Physical Chemistry Letters, Vol. 2, Issue 11
  • DOI: 10.1021/jz200372e

Ligand and ensemble effects in adsorption on alloy surfaces
journal, January 2001

  • Liu, P.; Nørskov, J. K.
  • Physical Chemistry Chemical Physics, Vol. 3, Issue 17
  • DOI: 10.1039/b103525h

Effect of Strain on the Reactivity of Metal Surfaces
journal, September 1998

Mechanistic insights on ethanol dehydrogenation on Pd–Au model catalysts: a combined experimental and DFT study
journal, January 2017

  • Evans, E. J.; Li, H.; Yu, Wen-Yueh
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 45
  • DOI: 10.1039/c7cp05097f

Computational Design of a CeO 2 -Supported Pd-Based Bimetallic Nanorod for CO Oxidation
journal, January 2016

  • Liu, Bing; Zhao, Zhen; Henkelman, Graeme
  • The Journal of Physical Chemistry C, Vol. 120, Issue 10
  • DOI: 10.1021/acs.jpcc.6b00253

Tunability of the Adsorbate Binding on Bimetallic Alloy Nanoparticles for the Optimization of Catalytic Hydrogenation
journal, April 2017

  • Luo, Long; Duan, Zhiyao; Li, Hao
  • Journal of the American Chemical Society, Vol. 139, Issue 15
  • DOI: 10.1021/jacs.7b01653

PdAu Alloy Nanoparticle Catalysts: Effective Candidates for Nitrite Reduction in Water
journal, April 2017

Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
journal, November 2004

  • Nørskov, J. K.; Rossmeisl, J.; Logadottir, A.
  • The Journal of Physical Chemistry B, Vol. 108, Issue 46
  • DOI: 10.1021/jp047349j

Atomic Ensemble and Electronic Effects in Ag-Rich AgPd Nanoalloy Catalysts for Oxygen Reduction in Alkaline Media
journal, May 2012

  • Slanac, Daniel A.; Hardin, William G.; Johnston, Keith P.
  • Journal of the American Chemical Society, Vol. 134, Issue 23
  • DOI: 10.1021/ja303580b

Oxygen Activation and Reaction on Pd–Au Bimetallic Surfaces
journal, May 2015

  • Yu, Wen-Yueh; Zhang, Liang; Mullen, Gregory M.
  • The Journal of Physical Chemistry C, Vol. 119, Issue 21
  • DOI: 10.1021/acs.jpcc.5b02970

The Brønsted–Evans–Polanyi relation and the volcano curve in heterogeneous catalysis
journal, May 2004

Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/physrevb.13.5188

Hydrogen Adsorption and Absorption with Pd–Au Bimetallic Surfaces
journal, September 2013

  • Yu, Wen-Yueh; Mullen, Gregory M.; Mullins, C. Buddie
  • The Journal of Physical Chemistry C, Vol. 117, Issue 38
  • DOI: 10.1021/jp406736b

Microwave Synthesis of Classically Immiscible Rhodium–Silver and Rhodium–Gold Alloy Nanoparticles: Highly Active Hydrogenation Catalysts
journal, November 2014

  • García, Stephany; Zhang, Liang; Piburn, Graham W.
  • ACS Nano, Vol. 8, Issue 11
  • DOI: 10.1021/nn504746u

Scanning tunneling microscopy
journal, March 1983

Ethanol Decomposition on Pd–Au Alloy Catalysts
journal, August 2018

  • Li, Hao; Evans, Edward J.; Mullins, C. Buddie
  • The Journal of Physical Chemistry C, Vol. 122, Issue 38
  • DOI: 10.1021/acs.jpcc.8b08150

Interface engineering for a rational design of poison-free bimetallic CO oxidation catalysts
journal, January 2017

  • Shin, Kihyun; Zhang, Liang; An, Hyesung
  • Nanoscale, Vol. 9, Issue 16
  • DOI: 10.1039/c7nr01382e

Correlating Structure and Function of Metal Nanoparticles for Catalysis
journal, October 2015

Selective Hydrogen Production from Formic Acid Decomposition on Pd–Au Bimetallic Surfaces
journal, July 2014

  • Yu, Wen-Yueh; Mullen, Gregory M.; Flaherty, David W.
  • Journal of the American Chemical Society, Vol. 136, Issue 31
  • DOI: 10.1021/ja505192v

CO Oxidation at the Au–Cu Interface of Bimetallic Nanoclusters Supported on CeO 2 (111)
journal, August 2013

  • Zhang, Liang; Kim, Hyun You; Henkelman, Graeme
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 17
  • DOI: 10.1021/jz401524d

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

Works referencing / citing this record:

Tuning the Catalytic Preference of Ruthenium Catalysts for Nitrogen Reduction by Atomic Dispersion
journal, November 2019

Facile Synthesis of Hierarchical Micro-mesoporous HKUST-1 Using Organic Silane Surfactant as a Novel Template
journal, February 2019

Prediction of CO2 absorption by physical solvents using a chemoinformatics-based machine learning model
journal, March 2019

A facile synthesis of hierarchically porous Cu-BTC for efficient removal of uranium(VI)
journal, November 2019

  • Duan, Chongxiong; Li, Jiexin; Yang, Pengfei
  • Journal of Radioanalytical and Nuclear Chemistry, Vol. 323, Issue 1
  • DOI: 10.1007/s10967-019-06888-w

Arsenate removal from underground water by polystyrene-confined hydrated ferric oxide (HFO) nanoparticles:effect of humic acid
journal, December 2019

  • Deng, Yirong; Zhang, Qingjian; Zhang, Qingrui
  • Environmental Science and Pollution Research, Vol. 27, Issue 7
  • DOI: 10.1007/s11356-019-07282-5

Synthesis, Characterization and Antifungal Activity of Fe(III) Metal–Organic Framework and its Nano-composite
journal, November 2019

Halide-assisted activation of atomic hydrogen for photoreduction on two-liquid interfacial plasmonic arrays
journal, January 2019

  • Xu, Yue; Yu, Fanfan; Su, Mengke
  • Chemical Communications, Vol. 55, Issue 10
  • DOI: 10.1039/c8cc09619h

Enhanced oxygen reduction activity of platinum subnanocluster catalysts through charge redistribution
journal, January 2019

  • Tsunoyama, Hironori; Ohnuma, Akira; Takahashi, Koki
  • Chemical Communications, Vol. 55, Issue 84
  • DOI: 10.1039/c9cc06327g

A novel strategy for the synthesis of hollow Pt–Cu tetradecahedrons as an efficient electrocatalyst toward methanol oxidation
journal, January 2019

  • Zhao, Ruopeng; Fu, Gengtao; Chen, Zhijing
  • CrystEngComm, Vol. 21, Issue 12
  • DOI: 10.1039/c9ce00039a

The effect of coordination environment on the kinetic and thermodynamic stability of single-atom iron catalysts
journal, January 2020

  • Yang, Weijie; Zhao, Mingliang; Ding, Xunlei
  • Physical Chemistry Chemical Physics, Vol. 22, Issue 7
  • DOI: 10.1039/c9cp05349b

A boron nitride nanosheet-supported Pt/Cu cluster as a high-efficiency catalyst for propane dehydrogenation
journal, January 2020

  • Wang, Lei; Wang, Yang; Zhang, Chang-Wu
  • Catalysis Science & Technology, Vol. 10, Issue 5
  • DOI: 10.1039/c9cy02313e

Intermetallic Pd 3 Pb nanocubes with high selectivity for the 4-electron oxygen reduction reaction pathway
journal, January 2020

  • Gamler, Jocelyn T. L.; Shin, Kihyun; Ashberry, Hannah M.
  • Nanoscale, Vol. 12, Issue 4
  • DOI: 10.1039/c9nr09759g

A facile fabrication of sepiolite mineral nanofibers with excellent adsorption performance for Cd 2+ ions
journal, January 2019

  • Wang, Fei; Hao, Ming; Liang, Jinsheng
  • RSC Advances, Vol. 9, Issue 69
  • DOI: 10.1039/c9ra07836c

Selectivity for ethanol partial oxidation: the unique chemistry of single-atom alloy catalysts on Au, Ag, and Cu(111)
journal, January 2019

  • Li, Hao; Chai, Wenrui; Henkelman, Graeme
  • Journal of Materials Chemistry A, Vol. 7, Issue 41
  • DOI: 10.1039/c9ta04572d

Structural stability and mechanical property of Fe-W solid solutions from a constructed Fe-W potential
journal, September 2019

  • Mi, S. T.; Gong, H. R.; Fan, J. L.
  • Journal of Applied Physics, Vol. 126, Issue 11
  • DOI: 10.1063/1.5111093

Preparation and application of carbon nanotubes flexible sensors
journal, November 2019

Application Research of Chaotic Carrier Frequency Modulation Technology in Two-Stage Matrix Converter
journal, March 2019

  • Wang, Kai; Li, Liwei; Lan, Yong
  • Mathematical Problems in Engineering, Vol. 2019
  • DOI: 10.1155/2019/2614327

Synthesis and Properties of Red Mud-Based Nanoferrite Clinker
journal, July 2019

  • Sun, Hongfang; Chen, Chuyu; Ling, Li
  • Journal of Nanomaterials, Vol. 2019
  • DOI: 10.1155/2019/3617050

Research on tourism industrial cluster and information platform based on Internet of things technology
journal, July 2019

Non-Monotonic Trends of Hydrogen Adsorption on Single Atom Doped g-C3N4
journal, January 2019

Design of Novel Oligomeric Mixed Ligand Complexes: Preparation, Biological Applications and the First Example of Their Nanosized Scale
journal, February 2019

  • Okasha, Rawda M.; AL-Shaikh, Najla E.; Aljohani, Faizah S.
  • International Journal of Molecular Sciences, Vol. 20, Issue 3
  • DOI: 10.3390/ijms20030743

Data-Mining for Processes in Chemistry, Materials, and Engineering
journal, March 2019

  • Li, Hao; Zhang, Zhien; Zhao, Zhe-Ze
  • Processes, Vol. 7, Issue 3
  • DOI: 10.3390/pr7030151