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Original paper

Toward Rational Design of Oxide-Supported Single-Atom Catalysts: Atomic Dispersion of Gold on Ceria

Volume: 139, Issue: 17, Pages: 6190 - 6199
Published: Apr 13, 2017
Abstract
We have constructed a general thermodynamic model of chemical potentials and applied ab initio electronic structure and molecular dynamics simulations, as well as kinetic Monte Carlo analysis, to probe the dynamical, reactive, and kinetic aspects of metal single-atom catalysts (SACs) on oxide support. We choose Au single atoms (SAs) supported on ceria as a typical example to demonstrate how our model can guide the rational design of highly...
Paper Details
Title
Toward Rational Design of Oxide-Supported Single-Atom Catalysts: Atomic Dispersion of Gold on Ceria
Published Date
Apr 13, 2017
Volume
139
Issue
17
Pages
6190 - 6199
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