Surface phases of Cu2O(111) under CO2 electrochemical reduction conditions

Xiaowa Nie, Gregory L. Griffin, Michael J. Janik, Aravind Asthagiri

Research output: Contribution to journalArticle

25 Citations (Scopus)

Abstract

Density functional theory (DFT) calculations were performed to examine the relative stability of Cu- and O-terminated Cu2O(111) surfaces as well as possible surface phases of Cu2O(111) under applied potentials relevant for carbon dioxide (CO2) electrochemical reduction. The Cu-terminated surface is found to be more favored than the O-terminated surface at potentials less than - 0.52 V-SHE at a pH = 7. Adsorption stabilities of H*, OH*, O*, and H2O* were examined by calculating the formation free energy of the adsorbate as a function of electrode potential. A H* covered surface is the most favored surface under reduction conditions. At pH values of 7 and 13, formation of an O-vacancy requires potentials of 0.61 and 0.25 V-SHE, respectively. At more negative potentials relevant to reduction of CO2, formation of an O-vacancy is thermodynamically favored, indicating a facile reduction of the Cu2O surface as observed experimentally.

Original languageEnglish (US)
Pages (from-to)88-91
Number of pages4
JournalCatalysis Communications
Volume52
DOIs
StatePublished - Jul 5 2014

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Vacancies
Adsorbates
Carbon Dioxide
Free energy
Density functional theory
Carbon dioxide
Adsorption
Electrodes

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)
  • Process Chemistry and Technology

Cite this

Nie, Xiaowa ; Griffin, Gregory L. ; Janik, Michael J. ; Asthagiri, Aravind. / Surface phases of Cu2O(111) under CO2 electrochemical reduction conditions. In: Catalysis Communications. 2014 ; Vol. 52. pp. 88-91.
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Surface phases of Cu2O(111) under CO2 electrochemical reduction conditions. / Nie, Xiaowa; Griffin, Gregory L.; Janik, Michael J.; Asthagiri, Aravind.

In: Catalysis Communications, Vol. 52, 05.07.2014, p. 88-91.

Research output: Contribution to journalArticle

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AU - Nie, Xiaowa

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AB - Density functional theory (DFT) calculations were performed to examine the relative stability of Cu- and O-terminated Cu2O(111) surfaces as well as possible surface phases of Cu2O(111) under applied potentials relevant for carbon dioxide (CO2) electrochemical reduction. The Cu-terminated surface is found to be more favored than the O-terminated surface at potentials less than - 0.52 V-SHE at a pH = 7. Adsorption stabilities of H*, OH*, O*, and H2O* were examined by calculating the formation free energy of the adsorbate as a function of electrode potential. A H* covered surface is the most favored surface under reduction conditions. At pH values of 7 and 13, formation of an O-vacancy requires potentials of 0.61 and 0.25 V-SHE, respectively. At more negative potentials relevant to reduction of CO2, formation of an O-vacancy is thermodynamically favored, indicating a facile reduction of the Cu2O surface as observed experimentally.

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