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Using first-principle calculations, we have systematically investigated the enhancement of photocatalytic activity in nonmetal (NM) (B, C, Si, N, P and As) doped monolayer MoSe2 after hydrogen (H) passivation. We have found that incorporation of the NM atoms into MoSe2 will be easier in the presence of H. Moreover, H-passivation can enhance the photocatalytic activity of doped MoSe2 by suppressing...
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