First-Principle Study of H₂ Adsorption on LaFeO₃(110) Surface

Table 2

Structure parameters and energies of the crystal surface.

Initial position of H2	𝑟H--H/Å	𝑟H--O/Å	𝑟H--Fe/Å	𝑟H--La/Å	𝐸ads/eV	E/eV
O top in Model II	2.968	2.677	1.571	2.853	1.898	−1.542
O short bridge in Model I	3.647	0.976	2.332	3.367	4.713	−1.956