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Molecular dynamics simulations of CO2 reduction on Cu(111) and Cu/ZnO(10 1¯ 0) using charge optimized many body potentials

Paper ID Volume ID Publish Year Pages File Format Full-Text
49662 46759 2014 4 PDF Available
Title
Molecular dynamics simulations of CO2 reduction on Cu(111) and Cu/ZnO(10 1¯ 0) using charge optimized many body potentials
Abstract

•Atomic-scale simulations of CO2 reduction.•Mechanisms and energies on different surfaces examined.•Cu surfaces, ZnO surfaces, and Cu/ZnO considered.

Density functional theory (DFT) calculations and classical molecular dynamics (MD) simulations with charge optimized many body (COMB) empirical potentials are used to examine the electrocatalytic CO2 reduction behavior of Cu(111) surfaces and Cu in the form of either a monolayer or nanoparticle supported on ZnO(10 1¯ 0). The MD simulations primarily focus on reactions starting from key intermediates as identified by the DFT calculations. The products formed in the simulations agree well with those that are experimentally measured, which suggests these computational methods can both describe and provide improved understanding of the fundamentals associated with the catalytic reduction of CO2.

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Keywords
CO2 reduction; COMB; DFT; Atomic-scale simulations
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Molecular dynamics simulations of CO2 reduction on Cu(111) and Cu/ZnO(10 1¯ 0) using charge optimized many body potentials
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Publisher
Database: Elsevier - ScienceDirect
Journal: Catalysis Communications - Volume 52, 5 July 2014, Pages 84–87
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Catalysis
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Price was $35.95
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