Based on first-principles calculations, we investigated the hydrogen adsorption dissociation on the LaFeO₃ (010) surface with an O vacancy. It was confirmed that H₂ molecules have four kinds of adsorption modes on LaFeO₃ (010) surfaces with an O vacancy. First, H atoms are adsorbed on O atoms to form an OH group. Second, H atoms are adsorbed on Fe atoms to form FeH bonds. Third, two H atoms are adsorbed on the same O atom to form H₂O. Fourth, two H atoms are adsorbed on the same Fe atom and it is a new type of adsorption, which does not exist in the ideal surface. The main channel of dissociative adsorption is the fourth adsorption mode of OH and FeH, where the H atoms adsorbed on the surface of Fe can be easily diffused into O atoms. Charge population analysis showed that increasing the O vacancy enhanced the interaction between FeH. In the system containing O vacancies adsorbed H atoms in the top of Fe to diffuse to the top of O need to overcome the energy barrier decreased from 0.968 eV to 0.794 eV. So the existence of an O vacancy enhances the hydrogen absorption properties of Fe atoms in LaFeO₃.

基于第一性原理计算，我们研究了具有O空位的LaFeO ₃（010）表面上的氢吸附解离。证实了H ₂分子在具有O空位的LaFeO ₃（010）表面上具有四种吸附模式。首先，H原子吸附在O原子上以形成OH基。其次，H原子吸附在Fe原子上以形成Fe H键。第三，两个H原子被吸附在同一氧原子以形成ħ ₂ O.第四，两个H原子被吸附在相同的Fe原子和它是一种新型的吸附，它不会在理想的表面存在。解离吸附的主要途径是OH和Fe的第四种吸附方式H，吸附在Fe表面的H原子很容易扩散到O原子中。电荷总体分析表明，增加O空位会增强Fe H之间的相互作用。在包含O空位的系统中，Fe顶部吸附的H原子扩散到O顶部需要克服能垒，其从0.968 eV降至0.794 eV 。因此，O空位的存在增强了LaFeO ₃中Fe原子的氢吸收性能。