Structure and electronic properties of Mo(3)Pt, MoPt(2), and MoPt(3): First-principles calculations
Koteski, Vasil J.
Cekić, Božidar Đ.
Stojić, Dragica Lj.
Ivanovski, Valentin N.
Чланак у часопису
МетаподациПриказ свих података о документу
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.
Извор:Physical Review B: Condensed Matter and Materials Physics, 2008, 77, 19
ISSN: 1098-0121 (print)