TABLE 3.

Calculated adsorption energy of NaBH₄ bound onto ZnS(220) in its pristine and sulphur deficient form and electronic band gap together with the accompanying bond lengths (values reported in Å).

System	${\mathit{E}}_{\mathit{b}}^{\mathit{CP}}$ (eV)	E g (eV)	d (Na-H)	d (Na-B)	d (B-H)	d (Na-S)	d (H-Zn)
NaBH4	N/A	9.74	2.179	2.293	1.250	N/A	N/A
			2.182		1.250
			2.185		1.250
					1.207
ZnS(220)+ NaBH4	$-$ 1.34	3.84	2.247	2.443	1.224		1.780
			2.309		1.224	2.799
			2.317		1.269	2.803
					1.212
ZnS (220):VS + NaBH4	$-$ 1.05	3.25	2.207	2.703	1.225		1.859
			2.266		1.228	2.677
			3.351		1.273	3.211
					1.207