Table 1.

Method, supercell size (S.S), lattice parameter (L.P) and favorable adsorption sites on MoS₂ calculated by Yue et al. using DFT [117]

Method	S. S (L.P)	H-site			TS-site			B-site			Reference
		d	Ea	$\mathrm{\Delta }Q$	d	Ea	$\mathrm{\Delta }Q$	d	Ea	$\mathrm{\Delta }Q$
VASP (LDA)	4 × 4 (3.12)	2.65	− 276	0.1	2.71	− 249	0.119	2.62	− 249	0.114	[117]