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Shuttleworth, I.G. 
ORCID: 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 | ||||||
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| Publication Title: | Surface Science | ||||||
| Creators: | Shuttleworth, I.G. | ||||||
| Publisher: | Elsevier | ||||||
| Date: | July 2017 | ||||||
| Volume: | 661 | ||||||
| ISSN: | 0039-6028 | ||||||
| Identifiers: |
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| 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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