Effect of alloying element doping on hydrogen adsorption and corrosion behavior of Fe2O3 (001) via high throughput method

Purpose This study aims to investigate the effect of doping with alloying elements (Al, Ti, Mo, Ni, Mn) on the surface structure and hydrogen adsorption behavior of Fe2O3 (001). Design/methodology/approach First-principle calculation methods were used to determine the surface structural energy of Fe2O3 (001). Findings The computational results show that elemental doping of Al, Ti, Mo and B improves the structural stability and adsorption energy of Fe2O3 (001), thus inhibiting the adsorption of H on the surface of Fe2O3 (001), and the hydrogen solubility energy is positive, which is unfavorable to the penetration of H atoms from the surface to the interior, whereas the elements of Mn and Ni promote the adsorption and penetration of H. In addition, the results of segregation energy indicate that Ti and Mo atoms are more easily distributed in the interior of Fe2O3 (001), and the system is more stable when Al, Mn and Ni atoms are on the surface. Originality/value The calculation results in the article provide valuable theoretical basis for the surface design of hydrogen storage materials.