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Issue 27, 2014
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Density functional theory study of carbon dioxide electrochemical reduction on the Fe(100) surface

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Abstract

Carbon dioxide electroreduction offers the possibility of producing hydrocarbon fuels using energy from renewable sources. Herein, we use density functional theory to analyze the feasibility of CO2 electroreduction on a Fe(100) surface. Experimentally, iron is nonselective for hydrocarbon formation. A simplistic analysis of low-coverage reaction intermediate energies for the paths to produce CH4 and CH3OH from CO2 suggests Fe(100) could be more active than Cu(111), currently the only metallic catalyst to show selectivity towards hydrocarbon formation. We consider a series of impediments to CO2 electroreduction on Fe(100) including O*/OH* (* denotes surface bound species) blockage of active surface sites; competitive adsorption effects of H*, CO* and C*; and iron carbide formation. Our results indicate that under CO2 electroreduction conditions, Fe(100) is predicted to be covered in C* or CO* species, blocking any C–H bond formation. Further, bulk Fe is predicted to be unstable relative to FeCx formation at potentials relevant to CO2 electroreduction conditions.

Graphical abstract: Density functional theory study of carbon dioxide electrochemical reduction on the Fe(100) surface

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Article information


Submitted
18 Jan 2014
Accepted
03 Apr 2014
First published
03 Apr 2014

Phys. Chem. Chem. Phys., 2014,16, 13708-13717
Article type
Paper

Density functional theory study of carbon dioxide electrochemical reduction on the Fe(100) surface

N. J. Bernstein, S. A. Akhade and M. J. Janik, Phys. Chem. Chem. Phys., 2014, 16, 13708
DOI: 10.1039/C4CP00266K

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