Strain engineering of H/transition metal systems

Shuttleworth, IG ORCID: https://orcid.org/0000-0001-8655-9718, 2017. Strain engineering of H/transition metal systems. Surface Science, 661, pp. 49-59. ISSN 0039-6028

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Abstract

The effects of both compressive and tensile surface strain on the hydrogenated low-index faces of Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Os, Ir, Pt and Au has been investigated using density functional theory (DFT). Changes in the preferred H binding site have been observed on the Pd, Ir and Pt surfaces when the surface lattice constant is strained by up to 2%, and on Fe, Rh, Ag and Os surfaces for larger strains of up to 5%. A complete discussion of the variance of the
hydrogen binding energy, charge, density of states and local geometry with strain is presented. The exchange-correlation, electrostatic and kinetic contributions to the binding energy are delineated and their respective contributions are discussed. The mechanism which determines the preferred binding site for each system under strain is shown to be
complex.

Item Type:	Journal article
Publication Title:	Surface Science
Creators:	Shuttleworth, I.G.
Publisher:	Elsevier
Date:	July 2017
Volume:	661
ISSN:	0039-6028
Identifiers:	Number Type 10.1016/j.susc.2017.03.008 DOI S0039602816305908 Publisher Item Identifier
Divisions:	Schools > School of Science and Technology
Record created by:	Linda Sullivan
Date Added:	15 Mar 2017 14:51
Last Modified:	09 Mar 2018 03:00
URI:	https://irep.ntu.ac.uk/id/eprint/30394

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