Hydrogen adsorption on doped MoS₂ nanostructures.

ABSTRACT: Electrochemical devices for efficient production of hydrogen as energy carrier rely still largely on rare platinum group metal catalysts. Chemically and structurally modified metal dichalcogenide MoS₂ is a promising substitute for these critical raw materials at the cathode side where the hydrogen evolution reaction takes place. For precise understanding of structure and hydrogen adsorption characteristics in chemically modified MoS₂ nanostructures, we perform comprehensive density functional theory calculations on transition metal (Fe, Co, Ni, Cu) doping at the experimentally relevant MoS₂ surfaces at substitutional Mo-sites. Clear benefits of doping the basal plane are found, whereas at the Mo- and S-edges complex modifications at the whole edge are obser

SUBMITTER: Hakala M 

PROVIDER: S-EPMC5681643 | biostudies-literature | 2017 Nov

REPOSITORIES: biostudies-literature