Toward improving CO2 dissociation and conversion to methanol via CO-hydrogenation on Cu(100) surface by introducing embedded Co nanoclusters as promoters: A DFT study

Toward improving CO2 dissociation and conversion to methanol via CO-hydrogenation on Cu(100)... •Chemisorption behavior of CO2 is sensitive to the amount of cobalt atoms, which are the sites to activate CO2 on Cu(100) surface.•A V-shaped variation of the energy barriers is predicted for the CO2 dissociation on different Con/Cu(100) surfaces.•The minimum energy barrier of CO2 decomposition is obtained on the Co4/Cu(100) bimetallic surface.•Introducing Co clusters on Cu(100) surface can enhance the stability of key intermediates for methanol synthesis. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Applied Surface Science Elsevier

Toward improving CO2 dissociation and conversion to methanol via CO-hydrogenation on Cu(100) surface by introducing embedded Co nanoclusters as promoters: A DFT study

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Publisher
Elsevier
Copyright
Copyright © 2017 Elsevier B.V.
ISSN
0169-4332
eISSN
1873-5584
D.O.I.
10.1016/j.apsusc.2017.08.107
Publisher site
See Article on Publisher Site

Abstract

•Chemisorption behavior of CO2 is sensitive to the amount of cobalt atoms, which are the sites to activate CO2 on Cu(100) surface.•A V-shaped variation of the energy barriers is predicted for the CO2 dissociation on different Con/Cu(100) surfaces.•The minimum energy barrier of CO2 decomposition is obtained on the Co4/Cu(100) bimetallic surface.•Introducing Co clusters on Cu(100) surface can enhance the stability of key intermediates for methanol synthesis.

Journal

Applied Surface ScienceElsevier

Published: Jan 1, 2018

References

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