SCHEDULED MAINTENANCE
A computational exploration of CO2 reduction via CO dimerization on mixed-valence copper oxide surface†
Elise Y.
Li 
*a
and
Ming-Kang
Tsai
*a
*a
and
Ming-Kang
Tsai
*a
Abstract
The catalytic role of Cu ions in CO2 reduction on oxide-derived Cu has been elusive. In the presence of oxygen vacancy, CO⋯CO dimerization is predicted to be thermodynamically favorable with an accessible barrier on Cu4O3(202). The material's mixed valency is responsible for stabilizing the charge-separated (OC)δ+(CO)δ− intermediate.
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