Fig. 5
From: Hydrogen adsorption engineering by intramolecular proton transfer on 2D nanosheets
DFT calculations: a Comparison of ΔGH at various H bonding sites (Mo atom, S atom, and S edge) on monolayer 2H–MoS2, multilayer 2H–MoS2, and f(COOH)–MoS2. b Comparison of ΔGH at various H bonding sites for MoS2 samples functionalized with COOH (red), OH (purple), ME (gray), and OME (green)
