Table 1 Calculated adsorption energies of the adsorption of one and two water molecules on the functionalized MoS2 surface
From: Hydrogen adsorption engineering by intramolecular proton transfer on 2D nanosheets
Eads (eV) | f(ME)–MoS2 | f(COOH)–MoS2 | f(OME)–MoS2 | f(OH)–MoS2 | |
|---|---|---|---|---|---|
2H phase | One H2O | −0.07 | 0.01 | −0.05 | −0.04 |
Two H2O | −0.02 | 0.25 | −0.07 | −0.21 | |
1T phase | One H2O | 0.01 | 0.01 | −0.06 | −0.24 |
Two H2O | 0.05 | −0.11 | −0.20 | −0.27 |
