High coverage hydrogen adsorption on the Fe3O4(1 1 0) surface

Abstract Hydrogen adsorption on the A and B termination layers of the Fe 3 O 4 (1 1 0) surface at different coverage has been systematically studied by density functional theory calculations including an on-site Hubbard term (GGA + U). The adsorption of hydrogen prefers surface oxygen atoms on both layers. The more stable A layer has stronger adsorption energy than the less stable B layer. The saturation coverage has two dissociatively adsorbed H 2 on the A layer, and one dissociatively adsorbed H 2 on the B layer. The adsorption mechanism has been analyzed on the basis of projected density of states (PDOS).