Density functional theory study of the adsorption of hydrogen atoms on Cu2X (XÂ =Â 3d) clusters

- Geometries of Cu2Zn and Cu2Zn-H are different from others.
- Cu2Ti has advantages for dissociation adsorption of H2 molecules.
- Distribution of d electrons near the EF in Cu3-nH and Cu2Zn-nH are opposite.