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This content will become publicly available on October 2, 2018

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