Effect of hydrogen on surface structure of Fe2O3 (001) containing point defects

Purpose The purpose of this paper is to investigate the effects of point defects on the hydrogen resistance of Fe2O3 on an atomic scale by first-principles calculation. The effects of Fe vacancy, O vacancy and Fe Frenkel defect on the structure and properties of Fe2O3 (001) and their effects on hydrogen adsorption and diffusion were investigated. Design/methodology/approach Here, VASP (Vienna ab initio simulation package) is used for first-principles calculations. PBE-GGA (Perdew Burke Ernzerhof-generalized gradient approximation) was used to deal with electron exchange-correlation energy. The interaction between electrons and ionic solids is described by the pseudopotential and wave function generated by the PAW (projector augmented wave) method. Findings The results show that Fe vacancy and Frenkel defect promote the adsorption of H on the surface of Fe2O3 and the dissolution diffusion in Fe2O3, while O vacancy has little effect. The Fe vacancy also introduces acceptor levels, mainly contributed by the O-2p electron state. Originality/value These findings provide theoretical support for designing hydrogen embrittlement-resistant materials and developing prevention and control measures.