Active edge sites in MoSe 2 and WSe 2 catalysts for the hydrogen evolution reaction: a density functional study

MoSe2 and WSe2 nanofilms and nanosheets have recently been shown to be active for electrochemical H2 evolution (HER). In this work, we used periodic density functional theory to investigate the origin of the catalytic activity on these materials. We determined the relevant structures of the Mo/W-…