Ab Initio Study of Structural, Electronic, and Thermal Properties of Pt/Pd-Based Alloys

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 standard catalyst used various catalytic processes. However, there still gaps our understanding structural, mechanical, and thermodynamic alloys. This study was conducted using density functional theory (DFT) calculations to investigate electronic, elasticity, compared them pristine Pt Pd structures. The results indicate that considered alloy structures, PtPd3, PtPd, Pt3Pd, Pt7Pd, energetically favourable based on their formation energies. These structures also satisfy Born’s stability criteria elastically stable. phonon states showed dynamically stable, with no imaginary modes present. Additionally, atom dominates at lower frequencies, while higher seen band structure. electronic revealed metallic character non-magnetic. findings contribute better relevant fields, including materials science catalysis.