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

Table 1

Energies and structure parameters of possible sites.

LaFeO3 (110); surface	Possible adsorption; sites	𝑟H--H/Å	𝑟H--O/Å	𝑟H--Fe/Å	𝑟H--La/Å	𝐸ads/eV	E/eV
	Free H2	0.746	—	—	—	—	4.502
Model I	O long bridge (a)	3.431	0.980	2.389	3.456	3.130	−1.854
	O short bridge (b)	3.471	0.982	2.373	3.505	3.507	−1.878
	O top (c)	1.613	0.981	2.202	3.877	2.389	1.220
	O cave (d)	0.760	17.335	18.359	18.677	0.370	4.495
Model II	La top (e)	0.765	18.411	19.500	19.213	0.357	4.494
	La bridge (f)	2.968	2.677	1.571	2.853	1.898	−1.542
	Fe top (g)	0.760	16.978	17.477	18.359	0.248	4.495
	O top (h)	4.784	2.229	1.587	2.966	1.829	−2.186