Reaction pathway of oxygen evolution on Pt(1 1 1) revealed through constant Fermi level molecular dynamics
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Catalysis"
DOI: 10.1016/j.jcat.2019.05.025
Abstract: Abstract The pathway of the oxygen evolution reaction at the Pt(1 1 1)/water interface is disclosed through constant Fermi level molecular dynamics. Upon the application of a positive bias potential H 2 O ads and OH ads… read more here.
Keywords: constant fermi; pathway oxygen; evolution; oxygen evolution ... See more keywords
Identification of Semiconductor Defects through Constant-Fermi-Level Ab Initio Molecular Dynamics: Application to GaAs
Sign Up to like & getrecommendations! Published in 2017 at "Physical review applied"
DOI: 10.1103/physrevapplied.8.014010
Abstract: We show that constant-Fermi-level ab initio molecular dynamics can be used as a computer-based tool to reveal and control relevant defects in semiconductor materials. In this scheme, the Fermi level can be set at any… read more here.
Keywords: constant fermi; level initio; molecular dynamics; semiconductor ... See more keywords