Dissociation of hydrogen molecules on the clean and hydrogen-preadsorbed Be(0001) surface

We systematically study the dissociation processes for hydrogen molecules on the Be(0001) surface. The minimum dissociation energy barrier is found to be 0.75 eV on the clean surface, and the dissociated hydrogen atoms are found to distribute universally on the Be surface. After hydrogen preadsorption, the dissociation energy barrier become 0.50 eV for molecular hydrogen on the Be surface. Our studies well describe the adsorption behaviors of hydrogen on the Be(0001) surface.

► Our study is a new contribution to the understanding of H2-metal interactions.
► Our manuscript is industrially important because Be is the air-cleaner in nuclear reactors.
► Our manuscript firstly provides the influences of preadsorbed H atoms on H2 dissociation.
► Our results reveal different dissociation processes for H2 on Mg and Be.