Mixing thermodynamics and electronic structure of the Pt1−xNix (0 ≤ x ≤ 1) bimetallic alloy-Reference-Cited by-同舟云学术

Mixing thermodynamics and electronic structure of the Pt1−xNix (0 ≤ x ≤ 1) bimetallic alloy

Published:2019 Issue:30 Volume:9 Page:16948-16954
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Botha Louise M.¹²³⁴⁵^ORCID,Santos-Carballal David⁶⁷⁸⁹¹⁰^ORCID,Terranova Umberto⁶⁷⁸⁹^ORCID,Quesne Matthew G.⁶⁷⁸⁹^ORCID,Ungerer Marietjie J.¹²³⁴⁵^ORCID,van Sittert Cornelia G. C. E.¹²³⁴⁵^ORCID,de Leeuw Nora H.⁶⁷⁸⁹¹¹^ORCID

Affiliation:

1. Laboratory for Applied Molecular Modelling

2. Research Focus Area: Chemical Resource Beneficiation

3. North-West University

4. Potchefstroom

5. South Africa

6. School of Chemistry

7. Cardiff University

8. Cardiff CF10 3AT

9. UK

10. Materials Modelling Centre

11. Department of Earth Sciences

Abstract

Density functional theory simulations complemented by force-field based calculations show that the bimetallic Pt_0.5Ni_0.5 equilibrium composition is highly ordered at room conditions.

Funder

Engineering and Physical Sciences Research Council

National Research Foundation

Economic and Social Research Council

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2019/RA/C9RA02320H

Reference56 articles.

1. Platinum Metal Catalysts of High-Index Surfaces: From Single-Crystal Planes to Electrochemically Shape-Controlled Nanoparticles