Size-dependent trends in the hydrogen evolution activity and electronic structure of MoS₂ nanotubes.

ABSTRACT: The thermodynamics of hydrogen evolution on MoS₂ nanotubes is studied for the first time using periodic density functional theory calculations to obtain hydrogen adsorption free energies (ΔG _Hads ) on pristine nanotubes and those with S-vacancy defects. Armchair and zigzag MoS₂ nanotubes of different diameters, ranging from 12 to 22 Å, are examined. The H adsorption energy is observed to become more favourable (lower ΔG _Hads ) as nanotube diameter decreases, with ΔG _Hads values ranging from 1.82 to 1.39 eV on the pristine nanotubes, and from 0.03 to -0.30 eV at the nanotube S-vacancy defect sites. An ideal thermoneutral ΔG _Hads value of nearly 0 eV is ob

SUBMITTER: Ruffman C 

PROVIDER: S-EPMC9417140 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature