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

الملخص EN

The adsorption of H2 molecule on LaFeO3(110) surface was studied by first-principle calculations.

Based on the adsorption sites, adsorption energies, and electronic structures, it can be found that one H atom can be adsorbed on O atom and form –OH with the O atom, which is the most stable structure.

One H atom can be adsorbed on one Fe atom, which makes Fe3+ turn to Fe2+.

Two H atoms can form H2O molecule with O atom, which makes it possible to form oxygen vacancy on the surface.