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Title: Predicting Adsorption Properties of Catalytic Descriptors on Bimetallic Nanoalloys with Site-Specific Precision

Abstract

Bimetallic nanoparticles present a vastly tunable structural and compositional design space rendering them promising materials for catalytic and energy applications. Yet it remains an enduring challenge to efficiently screen candidate alloys with atomic level specificity while explicitly accounting for their inherent stabilities under reaction conditions. Herein, by leveraging correlations between binding energies of metal adsorption sites and metal–adsorbate complexes, we predict adsorption energies of typical catalytic descriptors (OH*, CH 3*, CH*, and CO*) on bimetallic alloys with site-specific resolution. We demonstrate that our approach predicts adsorption energies on top and bridge sites of bimetallic nanoparticles having generic morphologies and chemical environments with errors between 0.09 and 0.18 eV. By forging a link between the inherent stability of an alloy and the adsorption properties of catalytic descriptors, we can now identify active site motifs in nanoalloys that possess targeted catalytic descriptor values while being thermodynamically stable under working conditions.

Authors:
ORCiD logo [1]; ORCiD logo [2];  [1]; ORCiD logo [3]
  1. SLAC National Accelerator Lab., Menlo Park, CA (United States); Stanford Univ., CA (United States)
  2. Stanford Univ., CA (United States)
  3. SLAC National Accelerator Lab., Menlo Park, CA (United States)
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1529386
Grant/Contract Number:  
AC02-76SF00515
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry Letters
Additional Journal Information:
Journal Volume: 10; Journal Issue: 8; Journal ID: ISSN 1948-7185
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Choksi, Tej S., Roling, Luke T., Streibel, Verena, and Abild-Pedersen, Frank. Predicting Adsorption Properties of Catalytic Descriptors on Bimetallic Nanoalloys with Site-Specific Precision. United States: N. p., 2019. Web. doi:10.1021/acs.jpclett.9b00475.
Choksi, Tej S., Roling, Luke T., Streibel, Verena, & Abild-Pedersen, Frank. Predicting Adsorption Properties of Catalytic Descriptors on Bimetallic Nanoalloys with Site-Specific Precision. United States. doi:10.1021/acs.jpclett.9b00475.
Choksi, Tej S., Roling, Luke T., Streibel, Verena, and Abild-Pedersen, Frank. Mon . "Predicting Adsorption Properties of Catalytic Descriptors on Bimetallic Nanoalloys with Site-Specific Precision". United States. doi:10.1021/acs.jpclett.9b00475.
@article{osti_1529386,
title = {Predicting Adsorption Properties of Catalytic Descriptors on Bimetallic Nanoalloys with Site-Specific Precision},
author = {Choksi, Tej S. and Roling, Luke T. and Streibel, Verena and Abild-Pedersen, Frank},
abstractNote = {Bimetallic nanoparticles present a vastly tunable structural and compositional design space rendering them promising materials for catalytic and energy applications. Yet it remains an enduring challenge to efficiently screen candidate alloys with atomic level specificity while explicitly accounting for their inherent stabilities under reaction conditions. Herein, by leveraging correlations between binding energies of metal adsorption sites and metal–adsorbate complexes, we predict adsorption energies of typical catalytic descriptors (OH*, CH3*, CH*, and CO*) on bimetallic alloys with site-specific resolution. We demonstrate that our approach predicts adsorption energies on top and bridge sites of bimetallic nanoparticles having generic morphologies and chemical environments with errors between 0.09 and 0.18 eV. By forging a link between the inherent stability of an alloy and the adsorption properties of catalytic descriptors, we can now identify active site motifs in nanoalloys that possess targeted catalytic descriptor values while being thermodynamically stable under working conditions.},
doi = {10.1021/acs.jpclett.9b00475},
journal = {Journal of Physical Chemistry Letters},
number = 8,
volume = 10,
place = {United States},
year = {2019},
month = {3}
}

Journal Article:
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This content will become publicly available on March 25, 2020
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