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

Research output: Contribution to journalArticle

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.

LanguageEnglish
Pages16906-16909
Number of pages4
JournalPhysical Chemistry Chemical Physics
Volume20
Issue number25
DOIs
Publication statusPublished - 2018 Jan 1

Fingerprint

Dimerization
Copper oxides
copper oxides
Carbon Monoxide
dimerization
Oxides
Copper
valence
oxides
oxygen
ions
Oxygen vacancies
Ions
Oxygen

ASJC Scopus subject areas

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

Cite this

A computational exploration of CO2 reduction : Via CO dimerization on mixed-valence copper oxide surface. / Chang, Chun Chih; Li, Elise Yu-Tzu; Tsai, Ming-Kang.

In: Physical Chemistry Chemical Physics, Vol. 20, No. 25, 01.01.2018, p. 16906-16909.

Research output: Contribution to journalArticle

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