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
Applied Surface Science – Elsevier
Published: Jan 1, 2016
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