Effect of Ti/Zr doping on the adsorption, dissociation and diffusion of hydrogen on VFe (110) surface

V-Fe-based alloy is a kind of alternative hydrogen storage material, and Ti or Zr doping is expected to improve hydrogen storage performance of VFe alloy. In this study, based on density functional theory (DFT) calculations, the microscopic characteristics of the hydrogen adsorption behavior on the VFe(1 1 0) surface were investigated, and the effect of Ti/Zr doped VFe(1 1 0) surface on the hydrogen adsorption behavior was discussed. The results show that the dissociation of H2 on the pure VFe(1 1 0) surface only need to overcome small energy barriers (0.556 eV). Moreover, the H2 could be dissociated spontaneously at some active sites due to the interaction with the substrate surfaces. The migration activation energy of H on VFe surface is also small (0.270 eV), while the activation energy required to enter the bulk is large (1.476 eV). After Ti/Zr doping, the dissociation activation energy of hydrogen decreases. Ti/Zr doping can improve the adsorption stability of H atom. Unfortunately, this does not improve the hydrogen storage performance of VFe alloy due to the H atom diffusion on the surface and into bulk are prevented with higher reaction energetic barriers by doping Ti/Zr.