First-principles study of H2 adsorption and dissociation on Zr(0Â 0Â 0Â 1)

► The stability of the equilibrium adsorption states is determined after the geometry optimization. ► The origin of the stable chemisorbed state is analyzed by the electronic structure and charge redistribution calculation. ► The dissociation energetics of H2 are investigated in details by the PES and CINEB calculation.