A computational exploration of CO2 reduction: Via CO dimerization on mixed-valence copper oxide surface

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

Research output: Contribution to journalArticle

3 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)16906-16909
Number of pages4
JournalPhysical Chemistry Chemical Physics
Issue number25
Publication statusPublished - 2018 Jan 1


ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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