Mechanism of H2 generation on the unsaturated Mo and S of Mo-Edge in 2H-MoS2 from density functional theory
Sign Up to like & getrecommendations! Published in 2019 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2019.112623
Abstract: Abstract In this paper, the mechanisms of H2 evolution over the Mo-Edge of 2H-MoS2 with the unsaturated Mo (MoU) and S (SU) were investigated by the density functional theory. The calculations indicated that MoU was… read more here.
Keywords: density functional; evolution; edge; edge mos2 ... See more keywords
Strain Effects on the Interaction Between NO2 and the Mo-Edge of the MoS2 Zigzag Nanoribbon
Sign Up to like & getrecommendations! Published in 2017 at "IEEE Transactions on Nanotechnology"
DOI: 10.1109/tnano.2017.2737942
Abstract: Density functional theory based theoretical studies on the interaction of NO2 molecule with the Mo-edge of MoS2 zigzag nanoribbon have been presented in this paper. Effects from uniaxial tensile strain on the structure and physical… read more here.
Keywords: nanoribbon; interaction no2; edge mos2; strain ... See more keywords