First-Principle study of H 2 adsorption on LaFeO 3 (110) surface
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.