Mixing thermodynamics and electronic structure of the Pt_1-x Ni _x (0 ≤ x ≤ 1) bimetallic alloy.

ABSTRACT: The development of affordable bifunctional platinum alloys as electrode materials for the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) remains one of the biggest challenges for the transition towards renewable energy sources. Yet, there is very little information on the optimal ratio between platinum and the transition metal used in the alloy and its impact on the electronic properties. Here, we have employed spin-polarised density functional simulations with long-range dispersion corrections [DFT-D3-(BJ)], to investigate the thermodynamics of mixing, as well as the electronic and magnetic properties of the Pt_1-x Ni _x solid solution. The Ni incorporation is an exothermic process and the alloy composition Pt_0.5Ni_0.5<

SUBMITTER: Botha LM 

PROVIDER: S-EPMC9064464 | biostudies-literature | 2019 May

REPOSITORIES: biostudies-literature