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Title: Configurational Energies of Nanoparticles Based on Metal–Metal Coordination

Nanoparticle sintering remains a fundamental problem in heterogeneous catalysis, motivating mechanistic studies toward mitigating deactivation of precious metal catalysts. We present a model based on the local coordination environment of metal atoms that can be used to provide total energy estimates for metal nanoparticles in a space of generic configurations. All energies are based only on a small set of density functional theory calculations of single metal atom adsorption on metal slabs. Here, a model that can provide accurate nanoparticle energies is an important step toward the goal of understanding their sintering behavior in practical catalytic contexts.
Authors:
ORCiD logo [1] ; ORCiD logo [1] ; ORCiD logo [2]
  1. Stanford Univ., Stanford, CA (United States)
  2. SLAC National Accelerator Lab., Menlo Park, CA (United States)
Publication Date:
Grant/Contract Number:
AC02-76SF00515
Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 121; Journal Issue: 41; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Research Org:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1457168

Roling, Luke T., Li, Lin, and Abild-Pedersen, Frank. Configurational Energies of Nanoparticles Based on Metal–Metal Coordination. United States: N. p., Web. doi:10.1021/acs.jpcc.7b08438.
Roling, Luke T., Li, Lin, & Abild-Pedersen, Frank. Configurational Energies of Nanoparticles Based on Metal–Metal Coordination. United States. doi:10.1021/acs.jpcc.7b08438.
Roling, Luke T., Li, Lin, and Abild-Pedersen, Frank. 2017. "Configurational Energies of Nanoparticles Based on Metal–Metal Coordination". United States. doi:10.1021/acs.jpcc.7b08438. https://www.osti.gov/servlets/purl/1457168.
@article{osti_1457168,
title = {Configurational Energies of Nanoparticles Based on Metal–Metal Coordination},
author = {Roling, Luke T. and Li, Lin and Abild-Pedersen, Frank},
abstractNote = {Nanoparticle sintering remains a fundamental problem in heterogeneous catalysis, motivating mechanistic studies toward mitigating deactivation of precious metal catalysts. We present a model based on the local coordination environment of metal atoms that can be used to provide total energy estimates for metal nanoparticles in a space of generic configurations. All energies are based only on a small set of density functional theory calculations of single metal atom adsorption on metal slabs. Here, a model that can provide accurate nanoparticle energies is an important step toward the goal of understanding their sintering behavior in practical catalytic contexts.},
doi = {10.1021/acs.jpcc.7b08438},
journal = {Journal of Physical Chemistry. C},
number = 41,
volume = 121,
place = {United States},
year = {2017},
month = {10}
}