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

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

doi:10.1039/c8cp00592c

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

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

^*Corresponding author for this work

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

30 Citations (Scopus)

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.

Original language	English
Pages (from-to)	16906-16909
Number of pages	4
Journal	Physical Chemistry Chemical Physics
Volume	20
Issue number	25
DOIs	https://doi.org/10.1039/c8cp00592c
Publication status	Published - 2018

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1039/c8cp00592c

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

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.",

author = "Chang, {Chun Chih} and Li, {Elise Y.} and Tsai, {Ming Kang}",

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Y1 - 2018

N2 - 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.

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

Abstract

ASJC Scopus subject areas

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