First-principle calculations on the structure, electronic property and catalytic activity for hydrogen evolution reaction of 2D transition-metal borides
Sign Up to like & getrecommendations! Published in 2020 at "Materials Chemistry and Physics"
DOI: 10.1016/j.matchemphys.2020.123334
Abstract: Abstract We carried out the first-principle calculations on the structure, thermal stability, magnetic configuration, electronic structure, and electrocatalytic activity for hydrogen evolution reaction (HER) of a class of two-dimensional (2D) transition metal borides (MBenes, where… read more here.
Keywords: principle calculations; first principle; hydrogen; calculations structure ... See more keywords
First-principles calculations of structure and electronic properties of aluminum doped by Ge, Sn and Pb
Sign Up to like & getrecommendations! Published in 2018 at "Physica B: Condensed Matter"
DOI: 10.1016/j.physb.2018.07.033
Abstract: Abstract Based on the first-principles calculation of plane wave ultra-soft pseudo-potential technology, the geometrical properties, impurity formation energy and electronic structures of Al doped by Ge, Sn and Pb were investigated. The structures and energies… read more here.
Keywords: structure electronic; calculations structure; electronic properties; structure ... See more keywords