期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 121, 期 41, 页码 23002-23010出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.7b08438
关键词
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资金
- U.S. Department of Energy, Office of Basic Energy Sciences
- Stanford University
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. A model that can provide accurate nanoparticle energies is an important step toward the goal of understanding their sintering behavior in practical catalytic contexts.
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