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

33 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\}",

note = "Publisher Copyright: {\textcopyright} 2018 the Owner Societies.",

year = "2018",

doi = "10.1039/c8cp00592c",

language = "English",

volume = "20",

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journal = "Physical Chemistry Chemical Physics",

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AU - Chang, Chun Chih

AU - Li, Elise Y.

AU - Tsai, Ming Kang

PY - 2018

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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UR - https://www.scopus.com/pages/publications/85049321251#tab=citedBy

U2 - 10.1039/c8cp00592c

DO - 10.1039/c8cp00592c

M3 - Article

C2 - 29697723

AN - SCOPUS:85049321251

SN - 1463-9076

VL - 20

SP - 16906

EP - 16909

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 25

ER -

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

Abstract

ASJC Scopus subject areas

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