. 2018 Jul 20;8(46):26169–26179. doi: 10.1039/c8ra04417a

Adsorption energies (E_ads) (eV) of single H₂ molecule adsorbed on monolayer TiS₃, its few defected forms and Li and Na decorated TiS₃ (eV) at the H, T₁ and T₂ sites, respectively^a.

	Site
	H	T₁	T₂
Pristine TiS₃	0.09_h, 0.09_v	0.08_h, 0.08_v	0.10_h, 0.09_v
One S vacancy	0.08_h, 0.08_v	0.07_h, 0.07_v	0.08_h, 0.07_v
Two S vacancies	0.10_h, 0.09_v	0.08_h, 0.08_v	0.09_h, 0.08_v
Li decorated TiS₃	0.13_h, 0.08_v	0.10_h, 0.09_v	0.09_h, 0.10_v
Na decorated TiS₃	0.09_h, 0.11_v	0.11_h, 0.11_v	0.10_h, 0.08_v

The subscripts “h” and “v” in the bottom right corner indicate the two different initial orientations of the H₂ molecule – parallel and perpendicular to the surface of monolayer TiS₃, respectively.

Adsorption energies (Eads) (eV) of single H2 molecule adsorbed on monolayer TiS3, its few defected forms and Li and Na decorated TiS3 (eV) at the H, T1 and T2 sites, respectivelya.

Adsorption energies (E_ads) (eV) of single H₂ molecule adsorbed on monolayer TiS₃, its few defected forms and Li and Na decorated TiS₃ (eV) at the H, T₁ and T₂ sites, respectively^a.