Theoretical Considerations on the Electroreduction of CO to C2 Species on Cu(100) Electrodes

被引：833

作者：

Calle-Vallejo, Federico ^{[1
]}

Koper, Marc T. M. ^{[1
]}

机构：

[1] Leiden Univ, Leiden Inst Chem, NL-2333 CC Leiden, Netherlands

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2013年 / 52卷 / 28期

关键词：

CO reduction; CO2; reduction; density functional theory; electrocatalysis; reaction pathway; AQUEOUS HYDROGENCARBONATE SOLUTION; ELECTROCHEMICAL REDUCTION; COPPER ELECTRODES; AB-INITIO; METAL-ELECTRODES; CARBON-MONOXIDE; SURFACES; SELECTIVITY; C2O2; TRANSITION;

D O I：

10.1002/anie.201301470

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

CO-products: DFT calculations are used to construct a mechanism for the electrochemical reduction of CO on Cu(100) that agrees with the experimental observations (see picture) of pH independence in the formation of C2 species. The rate-determining step is an electron-transfer-mediated CO dimerization. Ethylene, acetaldehyde, and ethanol are formed through a common pathway, and adsorbed ethylene oxide is one of the reaction intermediates. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

引用

页码：7282 / 7285

页数：4

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