skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

This content will become publicly available on March 2, 2021

Title: Predicting metal–metal interactions. I. The influence of strain on nanoparticle and metal adlayer stabilities

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]
  1. SUNCAT Center for Interface Science and Catalysis, Department of Chemical Engineering, Stanford University, 443 Via Ortega, Stanford, California 94305, USA, SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, USA
  2. SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1602347
Grant/Contract Number:  
[AC02-05CH11231]
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
[Journal Name: Journal of Chemical Physics Journal Volume: 152 Journal Issue: 9]; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Streibel, Verena, Choksi, Tej S., and Abild-Pedersen, Frank. Predicting metal–metal interactions. I. The influence of strain on nanoparticle and metal adlayer stabilities. United States: N. p., 2020. Web. doi:10.1063/1.5130566.
Streibel, Verena, Choksi, Tej S., & Abild-Pedersen, Frank. Predicting metal–metal interactions. I. The influence of strain on nanoparticle and metal adlayer stabilities. United States. doi:10.1063/1.5130566.
Streibel, Verena, Choksi, Tej S., and Abild-Pedersen, Frank. Sat . "Predicting metal–metal interactions. I. The influence of strain on nanoparticle and metal adlayer stabilities". United States. doi:10.1063/1.5130566.
@article{osti_1602347,
title = {Predicting metal–metal interactions. I. The influence of strain on nanoparticle and metal adlayer stabilities},
author = {Streibel, Verena and Choksi, Tej S. and Abild-Pedersen, Frank},
abstractNote = {},
doi = {10.1063/1.5130566},
journal = {Journal of Chemical Physics},
number = [9],
volume = [152],
place = {United States},
year = {2020},
month = {3}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on March 2, 2021
Publisher's Version of Record

Save / Share:

Works referenced in this record:

Size-, Shape-, and Composition-Dependent Model for Metal Nanoparticle Stability Prediction
journal, March 2018


Scaling Relations and Kinetic Monte Carlo Simulations To Bridge the Materials Gap in Heterogeneous Catalysis
journal, July 2017


Chemical Potential of Metal Atoms in Supported Nanoparticles: Dependence upon Particle Size and Support
journal, November 2017


The nature of the active site in heterogeneous metal catalysis
journal, January 2008

  • Nørskov, Jens K.; Bligaard, Thomas; Hvolbæk, Britt
  • Chemical Society Reviews, Vol. 37, Issue 10
  • DOI: 10.1039/b800260f

Estimating Bulk-Composition-Dependent H 2 Adsorption Energies on Cu x Pd 1– x Alloy (111) Surfaces
journal, January 2015

  • Boes, Jacob R.; Gumuslu, Gamze; Miller, James B.
  • ACS Catalysis, Vol. 5, Issue 2
  • DOI: 10.1021/cs501585k

An ultrahigh vacuum single crystal adsorption microcalorimeter
journal, September 1991

  • Borroni‐Bird, C. E.; King, D. A.
  • Review of Scientific Instruments, Vol. 62, Issue 9
  • DOI: 10.1063/1.1142525

Quantitative Coordination–Activity Relations for the Design of Enhanced Pt Catalysts for CO Electro-oxidation
journal, May 2017

  • Calle-Vallejo, Federico; Pohl, Marcus D.; Bandarenka, Aliaksandr S.
  • ACS Catalysis, Vol. 7, Issue 7
  • DOI: 10.1021/acscatal.7b01105

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

Discovery of a Ni-Ga catalyst for carbon dioxide reduction to methanol
journal, March 2014

  • Studt, Felix; Sharafutdinov, Irek; Abild-Pedersen, Frank
  • Nature Chemistry, Vol. 6, Issue 4
  • DOI: 10.1038/nchem.1873

Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors
journal, October 2015


Ordering and Oxygen Adsorption in Au–Pt/Pt(111) Surface Alloys
journal, August 2011

  • Chen, Wei; Schmidt, David; Schneider, William F.
  • The Journal of Physical Chemistry C, Vol. 115, Issue 36
  • DOI: 10.1021/jp205995j

Predicting Catalytic Activity of Nanoparticles by a DFT-Aided Machine-Learning Algorithm
journal, August 2017


A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals
journal, October 2015


Ru–Pt core–shell nanoparticles for preferential oxidation of carbon monoxide in hydrogen
journal, March 2008

  • Alayoglu, Selim; Nilekar, Anand U.; Mavrikakis, Manos
  • Nature Materials, Vol. 7, Issue 4, p. 333-338
  • DOI: 10.1038/nmat2156

Extrapolating Energetics on Clusters and Single-Crystal Surfaces to Nanoparticles by Machine-Learning Scheme
journal, November 2017

  • Jinnouchi, Ryosuke; Hirata, Hirohito; Asahi, Ryoji
  • The Journal of Physical Chemistry C, Vol. 121, Issue 47
  • DOI: 10.1021/acs.jpcc.7b08686

Structural optimization of Pt–Pd–Rh trimetallic nanoparticles using improved genetic algorithm
journal, April 2016


A novel single-crystal adsorption calorimeter and additions for determining metal adsorption and adhesion energies
journal, June 1998

  • Stuckless, J. T.; Frei, Nathan A.; Campbell, Charles T.
  • Review of Scientific Instruments, Vol. 69, Issue 6
  • DOI: 10.1063/1.1148971

Rapid and Efficient Synthesis of Platinum Nanodendrites with High Surface Area by Chemical Reduction with Formic Acid
journal, May 2010

  • Wang, Liang; Wang, Hongjing; Nemoto, Yoshihiro
  • Chemistry of Materials, Vol. 22, Issue 9
  • DOI: 10.1021/cm9038889

Nearsightedness of electronic matter
journal, August 2005

  • Prodan, E.; Kohn, W.
  • Proceedings of the National Academy of Sciences, Vol. 102, Issue 33
  • DOI: 10.1073/pnas.0505436102

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

  • Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
  • DOI: 10.1063/1.1329672

Measurement of the Energetics of Metal Film Growth on a Semiconductor: Ag / Si ( 100 ) ( 2 × 1 )
journal, August 2001


Predicting Adsorption Properties of Catalytic Descriptors on Bimetallic Nanoalloys with Site-Specific Precision
journal, March 2019

  • Choksi, Tej S.; Roling, Luke T.; Streibel, Verena
  • The Journal of Physical Chemistry Letters, Vol. 10, Issue 8
  • DOI: 10.1021/acs.jpclett.9b00475

Improved initial guess for minimum energy path calculations
journal, June 2014

  • Smidstrup, Søren; Pedersen, Andreas; Stokbro, Kurt
  • The Journal of Chemical Physics, Vol. 140, Issue 21
  • DOI: 10.1063/1.4878664

Investigation of Catalytic Finite-Size-Effects of Platinum Metal Clusters
journal, December 2012

  • Li, Lin; Larsen, Ask H.; Romero, Nichols A.
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 1
  • DOI: 10.1021/jz3018286

Rational Development of Ternary Alloy Electrocatalysts
journal, June 2012

  • Wang, Chao; Li, Dongguo; Chi, Miaofang
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 12
  • DOI: 10.1021/jz300563z

Degree of rate control approach to computational catalyst screening
journal, October 2015


Properties of Cu films on Pt(111) revealed by AES, LEED, and DEPES
journal, November 2013


Progress in Accurate Chemical Kinetic Modeling, Simulations, and Parameter Estimation for Heterogeneous Catalysis
journal, June 2019

  • Matera, Sebastian; Schneider, William F.; Heyden, Andreas
  • ACS Catalysis, Vol. 9, Issue 8
  • DOI: 10.1021/acscatal.9b01234

Adsorption and Activation of Water on Cuboctahedral Rhodium and Platinum Nanoparticles
journal, February 2017

  • Bazhenov, Andrey S.; Lefferts, Leon; Honkala, Karoliina
  • The Journal of Physical Chemistry C, Vol. 121, Issue 8
  • DOI: 10.1021/acs.jpcc.6b11953

Influence of atomic site-specific strain on catalytic activity of supported nanoparticles
journal, July 2018

  • Nilsson Pingel, Torben; Jørgensen, Mikkel; Yankovich, Andrew B.
  • Nature Communications, Vol. 9, Issue 1
  • DOI: 10.1038/s41467-018-05055-1

Energetics of Au Adsorption and Film Growth on Pt(111) by Single-Crystal Adsorption Calorimetry
journal, February 2019

  • Feeley, Gabriel M.; Hemmingson, Stephanie L.; Campbell, Charles T.
  • The Journal of Physical Chemistry C, Vol. 123, Issue 9
  • DOI: 10.1021/acs.jpcc.9b00018

Alchemical Predictions for Computational Catalysis: Potential and Limitations
journal, September 2017

  • Saravanan, Karthikeyan; Kitchin, John R.; von Lilienfeld, O. Anatole
  • The Journal of Physical Chemistry Letters, Vol. 8, Issue 20
  • DOI: 10.1021/acs.jpclett.7b01974

Trends in Adhesion Energies of Metal Nanoparticles on Oxide Surfaces: Understanding Support Effects in Catalysis and Nanotechnology
journal, January 2017


The atomic simulation environment—a Python library for working with atoms
journal, June 2017

  • Hjorth Larsen, Ask; Jørgen Mortensen, Jens; Blomqvist, Jakob
  • Journal of Physics: Condensed Matter, Vol. 29, Issue 27
  • DOI: 10.1088/1361-648x/aa680e

Tunable intrinsic strain in two-dimensional transition metal electrocatalysts
journal, February 2019


Predictive Structure–Reactivity Models for Rapid Screening of Pt-Based Multimetallic Electrocatalysts for the Oxygen Reduction Reaction
journal, November 2011

  • Xin, Hongliang; Holewinski, Adam; Linic, Suljo
  • ACS Catalysis, Vol. 2, Issue 1
  • DOI: 10.1021/cs200462f

Predicting metal–metal interactions. II. Accelerating generalized schemes through physical insights
journal, March 2020

  • Choksi, Tej S.; Streibel, Verena; Abild-Pedersen, Frank
  • The Journal of Chemical Physics, Vol. 152, Issue 9
  • DOI: 10.1063/1.5141378

High-Entropy Alloys as a Discovery Platform for Electrocatalysis
journal, March 2019


Selectivity of Synthesis Gas Conversion to C 2+ Oxygenates on fcc(111) Transition-Metal Surfaces
journal, March 2018


Trends in Selective Hydrogen Peroxide Production on Transition Metal Surfaces from First Principles
journal, November 2012

  • Rankin, Rees B.; Greeley, Jeffrey
  • ACS Catalysis, Vol. 2, Issue 12
  • DOI: 10.1021/cs3003337

Structure Determination of Au on Pt(111) Surface: LEED, STM and DFT Study
journal, May 2015

  • Krupski, Katarzyna; Moors, Marco; Jóźwik, Paweł
  • Materials, Vol. 8, Issue 6
  • DOI: 10.3390/ma8062935

Bimetallic Surface Chemistry
journal, October 1990


Surface Tension Effects on the Reactivity of Metal Nanoparticles
journal, September 2015

  • Li, Lin; Abild-Pedersen, Frank; Greeley, Jeff
  • The Journal of Physical Chemistry Letters, Vol. 6, Issue 19
  • DOI: 10.1021/acs.jpclett.5b01746

Structure-Sensitive Scaling Relations: Adsorption Energies from Surface Site Stability
journal, March 2018


Configurational Energies of Nanoparticles Based on Metal–Metal Coordination
journal, October 2017

  • Roling, Luke T.; Li, Lin; Abild-Pedersen, Frank
  • The Journal of Physical Chemistry C, Vol. 121, Issue 41
  • DOI: 10.1021/acs.jpcc.7b08438

Revealing the Synergy between Oxide and Alloy Phases on the Performance of Bimetallic In–Pd Catalysts for CO 2 Hydrogenation to Methanol
journal, March 2019

  • Snider, Jonathan L.; Streibel, Verena; Hubert, McKenzie A.
  • ACS Catalysis, Vol. 9, Issue 4
  • DOI: 10.1021/acscatal.8b04848

Activity and Selectivity Trends in Electrocatalytic Nitrate Reduction on Transition Metals
journal, June 2019


Strain Affects CO Oxidation on Metallic Nanoparticles Non-linearly
journal, March 2019


Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008


Finite Size Effects in Chemical Bonding: From Small Clusters to Solids
journal, June 2011


Microkinetic Analysis and Scaling Relations for Catalyst Design
journal, June 2018


Enabling Generalized Coordination Numbers to Describe Strain Effects
journal, May 2018

  • Calle-Vallejo, Federico; Bandarenka, Aliaksandr S.
  • ChemSusChem, Vol. 11, Issue 11
  • DOI: 10.1002/cssc.201800569

Unfolding adsorption on metal nanoparticles: Connecting stability with catalysis
journal, September 2019

  • Dean, James; Taylor, Michael G.; Mpourmpakis, Giannis
  • Science Advances, Vol. 5, Issue 9
  • DOI: 10.1126/sciadv.aax5101

Calorimetric measurement of adsorption and adhesion energies of Cu on Pt(111)
journal, March 2017


Fast Prediction of Adsorption Properties for Platinum Nanocatalysts with Generalized Coordination Numbers
journal, June 2014

  • Calle-Vallejo, Federico; Martínez, José I.; García-Lastra, Juan M.
  • Angewandte Chemie International Edition, Vol. 53, Issue 32
  • DOI: 10.1002/anie.201402958

Optimization of the facet structure of transition-metal catalysts applied to the oxygen reduction reaction
journal, April 2019


Activity Trends for Catalytic CO and NO Co-Oxidation at Low Temperature Diesel Emission Conditions
journal, August 2018

  • Song, Yuying; Grabow, Lars C.
  • Industrial & Engineering Chemistry Research, Vol. 57, Issue 38
  • DOI: 10.1021/acs.iecr.8b01905

Towards the computational design of solid catalysts
journal, April 2009

  • Nørskov, J.; Bligaard, T.; Rossmeisl, J.
  • Nature Chemistry, Vol. 1, Issue 1, p. 37-46
  • DOI: 10.1038/nchem.121

Microscopic Aspects of Thin Metal Film Epitaxial Growth on Metallic Substrates
journal, March 1993

  • Günther, C.; Günther, S.; Kopatzki, E.
  • Berichte der Bunsengesellschaft für physikalische Chemie, Vol. 97, Issue 3
  • DOI: 10.1002/bbpc.19930970348

Trends in Atomic Adsorption on Pt 3 M(111) Transition Metal Bimetallic Surface Overlayers
journal, April 2014

  • Chen, Wei; Schneider, William F.; Wolverton, C.
  • The Journal of Physical Chemistry C, Vol. 118, Issue 16
  • DOI: 10.1021/jp410607k

Toward computational screening in heterogeneous catalysis: Pareto-optimal methanation catalysts
journal, April 2006


Convolutional Neural Network of Atomic Surface Structures To Predict Binding Energies for High-Throughput Screening of Catalysts
journal, July 2019

  • Back, Seoin; Yoon, Junwoong; Tian, Nianhan
  • The Journal of Physical Chemistry Letters, Vol. 10, Issue 15
  • DOI: 10.1021/acs.jpclett.9b01428

The Effect of Size-Dependent Nanoparticle Energetics on Catalyst Sintering
journal, October 2002


Surface Composition Tuning of Au–Pt Bimetallic Nanoparticles for Enhanced Carbon Monoxide and Methanol Electro-oxidation
journal, May 2013

  • Suntivich, Jin; Xu, Zhichuan; Carlton, Christopher E.
  • Journal of the American Chemical Society, Vol. 135, Issue 21
  • DOI: 10.1021/ja402072r