A comparative study of oxygen and hydrogen adsorption on strained and alloy-supported Pt(111) monolayers

Shuttleworth, I. ORCID: 0000-0001-8655-9718, 2021. A comparative study of oxygen and hydrogen adsorption on strained and alloy-supported Pt(111) monolayers. Magnetochemistry, 7 (7): 101. ISSN 2312-7481

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A comparative study of the unreacted and reacted uniaxially strained Pt(111) and the layered (111)-Pt/Ni/Pt3Ni and (111)-Pt/Ni/PtNi3 surfaces has been performed using density functional theory (DFT). An in-depth study of the unreacted surfaces has been performed to evaluate the importance of geometric, magnetic and ligand effects in determining the reactivity of these different Pt surfaces. An analysis of the binding energies of oxygen and hydrogen over the high-symmetry binding positions of all surfaces has been performed. The study has shown that O and H tend to bind more strongly to the (111)-Pt/Ni/Pt3Ni surface and less strongly to the (111)-Pt/Ni/PtNi3 surface compared to binding on the equivalently strained Pt(111) surfaces. Changes in the surface magnetisation of the surfaces overlaying the ferromagnetic alloys during adsorption are discussed, as well as the behaviour of the d-band centre across all surfaces, to evaluate the potential mechanisms for these differences in binding. An accompanying comparison of the accessible density functionals has been included to estimate the error in the computational binding energies.

Item Type: Journal article
Publication Title: Magnetochemistry
Creators: Shuttleworth, I.
Publisher: MDPI AG
Date: 9 July 2021
Volume: 7
Number: 7
ISSN: 2312-7481
Rights: © 2021 by the author. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
Divisions: Schools > School of Science and Technology
Record created by: Laura Ward
Date Added: 13 Jul 2021 08:20
Last Modified: 13 Jul 2021 08:20
URI: https://irep.ntu.ac.uk/id/eprint/43423

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