Affiliation:
1. HySA-Infrastructure, Faculty of Engineering, North-West University, Private Bag X6001, Potchefstroom 2520, South Africa
2. PJSC MMC Norilsk Nickel, 15, 1st Krasnogvardeysky Drive, 123100 Moscow, Russia
Abstract
Alloys are beneficial in numerous applications since they combine the desirable properties of different metals. In this regard, Pt/Pd alloys have been investigated as a replacement for Pt, which is the standard catalyst used in various catalytic processes. However, there are still gaps in our understanding of the structural, mechanical, and thermodynamic properties of Pt/Pd alloys. This study was conducted using density functional theory (DFT) calculations to investigate the electronic, elasticity, mechanical, and thermodynamic properties of Pt/Pd alloys and compared them to pristine Pt and Pd structures. The results indicate that the considered Pt/Pd alloy structures, PtPd3, PtPd, Pt3Pd, and Pt7Pd, are energetically favourable based on their formation energies. These structures also satisfy Born’s stability criteria and are elastically stable. The phonon density of states showed that the considered Pt/Pd alloy structures are dynamically stable, with no imaginary modes present. Additionally, the Pt atom dominates at lower frequencies, while the Pd atom dominates at higher frequencies, as seen in the phonon band structure. The electronic density of states revealed that the considered Pt/Pd alloy structures have a metallic character and are non-magnetic. These findings contribute to a better understanding of the properties and stability of Pt/Pd alloy structures that are relevant in various fields, including materials science and catalysis.
Funder
Department of Science and Innovation (DSI) and the HySA Infrastructure Center of Competence at the North-West University (NWU), South Africa
Norilsk Nickel Asia Ltd.
KP5 program
Subject
Condensed Matter Physics,Electronic, Optical and Magnetic Materials
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