Strain effect of hydrogen evolution reaction of single-layer molybdenum disulfide containing molybdenum vacancies:A DFT study

Published: 19-01-2019| Version 3 | DOI: 10.17632/94ctvdzxww.3
KongQiang Ye


In this paper, the hydrogen evolution catalytic properties of single-layer molybdenum disulfide containing single molybdenum defects were studied by first-principles calculation, and the effects of different strains (uniaxial stretching, biaxial stretching, biaxial compression) on them were studied. The data in this paper have the bond length and bond angle of molybdenum disulfide under different strains, as well as electronic properties analysis (energy band, density of states, bader charge analysis, etc.)


Steps to reproduce

Using MS software modeling, and VASP software calculation (structural optimization and electronic performance analysis)