Computational studies of electrochemical CO2 reduction on subnanometer transition metal clusters

Liu, Cong; He, Haiying; Zapol, Peter; Curtiss, Larry A.

doi:10.1039/C4CP02690J

Title: Computational studies of electrochemical CO₂ reduction on subnanometer transition metal clusters

Journal Article · Tue Aug 12 00:00:00 EDT 2014 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/C4CP02690J· OSTI ID:1356355

Liu, Cong ^[1]; He, Haiying ^[1]; Zapol, Peter ^[1]; Curtiss, Larry A. ^[1]

Argonne National Lab. (ANL), Lemont, IL (United States)

Here, computational studies of electrochemical reduction of CO₂ to CO, HCOOH and CH₄ were carried out using tetra-atomic transition metal clusters (Fe₄, Co₄, Ni₄, Cu₄ and Pt₄) at the B3LYP level of theory. Novel catalytic properties were discovered for these subnanometer clusters, suggesting that they may be good candidate materials for CO₂ reduction. The calculated overpotentials of producing CH₄ are in the order: Co₄ < Fe₄ < Ni₄ < Cu₄ < Pt₄ with both Co₄ and Fe₄ having overpotentials less than 1 V. Investigation of the effects of supports found that a Cu₄ cluster on a graphene defect site has a limiting potential for producing CH₄ comparable to that of a Cu (111) surface. However, due to the strong electronic interaction with the Cu₄ cluster, the defective graphene support has the advantage of significantly increasing the limiting potentials for the reactions competing with CH₄, such as the hydrogen evolution reaction (HER), and CO production.

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Materials Sciences and Engineering Division

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1356355

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 16, Issue 48; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Computational studies of electrochemical CO₂ reduction on subnanometer transition metal clusters