Structure and electronic properties of ${\text{Mo}}_{3}\text{Pt}$, ${\text{MoPt}}_{2}$, and ${\text{MoPt}}_{3}$: First-principles calculations

Structure and electronic properties of ${Mo}_{3} Pt$ , ${MoPt}_{2}$ , and ${MoPt}_{3}$ : First-principles calculations

M. Stojković, V. Koteski, J. Belošević-Čavor, B. Cekić, D. Stojić, and V. Ivanovski

Phys. Rev. B 77, 193111 – Published 27 May 2008

Abstract

Ab initio calculations of the structural and electronic properties of ${Mo}_{3} Pt$ , ${MoPt}_{2}$ , and ${MoPt}_{3}$ are presented. In particular, the enthalpy of formation of the investigated intermetallics is considered and their bonding properties, as obtained from the atoms in molecules theory, are analyzed. The results are discussed in view of the potential application of these systems as cathode materials in the process of electrocatalytic production of hydrogen. Our calculations predict ${MoPt}_{3}$ to be the best catalyst, which is in agreement with experimental trends.