Ni–Fe–S Cubanes in CO2 Reduction Electrocatalysis: A DFT Study

J. B. Varley; H. A. Hansen; Nadia Luciw Ammitzbøll; L. C. Grabow; A. A. Peterson; J. Rossmeisl; J. K. Nørskov

doi:10.1021/cs4005419

Ni–Fe–S Cubanes in CO₂Reduction Electrocatalysis: A DFT Study

J. B. Varley, H. A. Hansen, Nadia Luciw Ammitzbøll, L. C. Grabow, A. A. Peterson, J. Rossmeisl, J. K. Nørskov

Research output: Contribution to journal › Journal article › Research › peer-review

Abstract

In this work, we perform extensive mechanistic studies of CO₂ (electro)reduction by analogs to the active sites of carbon monoxide dehydrogenase (CODH) enzymes. We explore structure–property relationships for different cluster compositions and interpret the results with a model for CO₂ electroreduction we recently developed and applied to transition metal catalysts. Our results validate the effectiveness of the CODH in catalyzing this important reaction and give insight into why specific cluster compositions were adopted by nature.

Original language	English
Journal	A C S Catalysis
Volume	3
Issue number	11
Pages (from-to)	2640-2643
ISSN	2155-5435
DOIs	https://doi.org/10.1021/cs4005419
Publication status	Published - 2013

Keywords

Electrochemistry
Biocatalysis
Carbon dioxide
Density functional theory
Iron
Sulfur
Nickel
Dehydrogenase

Access to Document

10.1021/cs4005419

OpenUrl availability

Full text

Cite this

@article{a4eaaa5f74bc432fa35e2b10b6988fc5,

title = "Ni–Fe–S Cubanes in CO2 Reduction Electrocatalysis: A DFT Study",

abstract = "In this work, we perform extensive mechanistic studies of CO2 (electro)reduction by analogs to the active sites of carbon monoxide dehydrogenase (CODH) enzymes. We explore structure–property relationships for different cluster compositions and interpret the results with a model for CO2 electroreduction we recently developed and applied to transition metal catalysts. Our results validate the effectiveness of the CODH in catalyzing this important reaction and give insight into why specific cluster compositions were adopted by nature.",

keywords = "Electrochemistry, Biocatalysis, Carbon dioxide, Density functional theory, Iron, Sulfur, Nickel, Dehydrogenase",

author = "Varley, {J. B.} and Hansen, {H. A.} and Ammitzb{\o}ll, {Nadia Luciw} and Grabow, {L. C.} and Peterson, {A. A.} and J. Rossmeisl and N{\o}rskov, {J. K.}",

year = "2013",

doi = "10.1021/cs4005419",

language = "English",

volume = "3",

pages = "2640--2643",

journal = "A C S Catalysis",

issn = "2155-5435",

publisher = "American Chemical Society",

number = "11",

}

TY - JOUR

T1 - Ni–Fe–S Cubanes in CO2 Reduction Electrocatalysis

T2 - A DFT Study

AU - Varley, J. B.

AU - Hansen, H. A.

AU - Ammitzbøll, Nadia Luciw

AU - Grabow, L. C.

AU - Peterson, A. A.

AU - Rossmeisl, J.

AU - Nørskov, J. K.

PY - 2013

Y1 - 2013

N2 - In this work, we perform extensive mechanistic studies of CO2 (electro)reduction by analogs to the active sites of carbon monoxide dehydrogenase (CODH) enzymes. We explore structure–property relationships for different cluster compositions and interpret the results with a model for CO2 electroreduction we recently developed and applied to transition metal catalysts. Our results validate the effectiveness of the CODH in catalyzing this important reaction and give insight into why specific cluster compositions were adopted by nature.

AB - In this work, we perform extensive mechanistic studies of CO2 (electro)reduction by analogs to the active sites of carbon monoxide dehydrogenase (CODH) enzymes. We explore structure–property relationships for different cluster compositions and interpret the results with a model for CO2 electroreduction we recently developed and applied to transition metal catalysts. Our results validate the effectiveness of the CODH in catalyzing this important reaction and give insight into why specific cluster compositions were adopted by nature.

KW - Electrochemistry

KW - Biocatalysis

KW - Carbon dioxide

KW - Density functional theory

KW - Iron

KW - Sulfur

KW - Nickel

KW - Dehydrogenase

U2 - 10.1021/cs4005419

DO - 10.1021/cs4005419

M3 - Journal article

SN - 2155-5435

VL - 3

SP - 2640

EP - 2643

JO - A C S Catalysis

JF - A C S Catalysis

IS - 11

ER -