Influence of the tensile strain on CH4 dissociation on Cu(100) surface: A theoretical study

Influence of the tensile strain on CH4 dissociation on Cu(100) surface: A theoretical study Article history: Tensile strain is widespread on the catalyst surface due to the lattice mismatch between the catalyst Received 9 October 2015 and substrate, such as Cu/MgO in this work. Thus, it is important to investigate the influence of tensile Received in revised form 20 October 2015 strain on the catalytic properties. In this study, we have investigated the CH dissociation on Cu(1 0 0) Accepted 8 November 2015 surface by considering the tensile strain. Our results showed that compared with the unstrained Cu(1 0 0) Available online 12 November 2015 surface, the most stable sites for dissociation species CH (x = 0–3) and H adsorption on strained surface remain unchanged. The surface strain strengthens CH (x = 0–3) adsorption, while weakens H adsorption. Keywords: The elementary reaction for CH dissociation with the largest electronic energy barrier changes from Tensile strain CH → C + H on the unstrained surface to CH → CH + H on the strained surface (for strain equal to and 4 3 CH activation larger than 3%), in agreement with the experimental observation that CH dissociation into CH and H is 4 3 Catalytic activity the most difficult reaction. The tensile strain accelerates C http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Applied Surface Science Elsevier

Influence of the tensile strain on CH4 dissociation on Cu(100) surface: A theoretical study

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Publisher
Elsevier
Copyright
Copyright © 2015 Elsevier B.V.
ISSN
0169-4332
eISSN
1873-5584
D.O.I.
10.1016/j.apsusc.2015.11.073
Publisher site
See Article on Publisher Site

Abstract

Article history: Tensile strain is widespread on the catalyst surface due to the lattice mismatch between the catalyst Received 9 October 2015 and substrate, such as Cu/MgO in this work. Thus, it is important to investigate the influence of tensile Received in revised form 20 October 2015 strain on the catalytic properties. In this study, we have investigated the CH dissociation on Cu(1 0 0) Accepted 8 November 2015 surface by considering the tensile strain. Our results showed that compared with the unstrained Cu(1 0 0) Available online 12 November 2015 surface, the most stable sites for dissociation species CH (x = 0–3) and H adsorption on strained surface remain unchanged. The surface strain strengthens CH (x = 0–3) adsorption, while weakens H adsorption. Keywords: The elementary reaction for CH dissociation with the largest electronic energy barrier changes from Tensile strain CH → C + H on the unstrained surface to CH → CH + H on the strained surface (for strain equal to and 4 3 CH activation larger than 3%), in agreement with the experimental observation that CH dissociation into CH and H is 4 3 Catalytic activity the most difficult reaction. The tensile strain accelerates C

Journal

Applied Surface ScienceElsevier

Published: Jan 1, 2016

References

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  • Special sites at noble and late transition metal catalysts
    Hammer, B.
  • Hydrogen-deuterium exchange studies on the decomposition of methane over Ni/SiO2
    Otsuka, K.; Kobayashi, S.; Takenaka, S.
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    Liu, Z.P.; Hu, P.
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    Gao, L.; Ren, W.; Zhao, J.; Ma, L.-P.; Chen, Z.; Cheng, H.-M.

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