1. Effect of Doping on Hydrogen Evolution Reaction of Vanadium Disulfide Monolayer
- Author
-
Hui-hui Pan, Chi Tat Kwok, Yuanju Qu, and Zisheng Wang
- Subjects
First-principles calculation ,Materials science ,Hydrogen ,Inorganic chemistry ,chemistry.chemical_element ,Hydrogen evolution reduction ,Nanotechnology ,Catalysis ,symbols.namesake ,Condensed Matter::Materials Science ,Transition metal ,Materials Science(all) ,Monolayer ,Doping ,General Materials Science ,Physics::Atomic Physics ,Hydrogen production ,VS2 monolayers ,Nano Express ,Electrolysis of water ,Condensed Matter Physics ,Gibbs free energy ,chemistry ,symbols ,Condensed Matter::Strongly Correlated Electrons - Abstract
As cheap and abundant materials, transitional metal dichalcogenide monolayers have attracted increasing interests for their application as catalysts in hydrogen production. In this work, the hydrogen evolution reduction of doped vanadium disulfide monolayers is investigated based on first-principles calculations. We find that the doping elements and concentration affect strongly the catalytic ability of the monolayer. We show that Ti-doping can efficiently reduce the Gibbs free energy of hydrogen adsorption in a wide range of hydrogen coverage. The catalytic ability of the monolayer at high hydrogen coverage can be improved by low Ti-density doping, while that at low hydrogen coverage is enhanced by moderate Ti-density doping. We further show that it is much easier to substitute the Ti atom to the V atom in the vanadium disulfide (VS2) monolayer than other transitional metal atoms considered here due to its lowest and negative formation energy. It is expected that the Ti-doped VS2 monolayer may be applicable in water electrolysis with improved efficiency. Electronic supplementary material The online version of this article (doi:10.1186/s11671-015-1182-y) contains supplementary material, which is available to authorized users.
- Full Text
- View/download PDF