Physical Chemistry Chemical Physics 2018-04-11

A Computational Exploration on CO2 Reduction via CO Dimerization on Mixed-Valence Copper Oxide Surface

Chun-Chih Chang, Elise Y Li, Ming-Kang Tsai

Index: 10.1039/C8CP00592C

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Abstract

The catalytic role of Cu ions in the CO2 reduction on oxide-derived Cu has been elusive. In the presence of oxygen vacancy, the CO••CO dimerization is predicted to be thermodynamically favorable with an accessible barrier on Cu4O3(202). The material mixed valency is responsible to stabilize the charge-separated (OC)δ+(CO)δ- intermediate.

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