Adsorption and dissociation of H2S on Mo(1Â 0Â 0) surface by first-principles study

- Favorable adsorption configurations of H2S, HS on Mo(1 0 0) were characterized.
- All possible dissociation pathways of H2S dehydrogenation were distinguished and mapped.
- Decomposition of H2S on Mo(1 0 0) is facile.
- The difference of reaction barrier during the second dehydrogenation with and without hydrogen co-adsorption is minor.