The adsorption and diffusion of H atoms on (111) and (110) surfaces of Li₂O lithium ceramics were investigated by the first principles method based on the density functional theory. The formation energies of these two surfaces were 0.546 J/m² and 0.781 J/m², respectively, which are a little smaller than those obtained by others. Combined with the adsorption energy, local electronic density of states, Bader charge analysis and charge density, we found that H atoms have three kinds of adsorption type on these two surfaces: physical adsorption, weak chemisorption and chemisorption. Comparing the diffusion barrier of H atoms on two surfaces, it is found that H atoms need to overcome over a barrier about 1.0 eV from top O atom to bridge site of two top Li atoms on (111) surface by CI-NEB. It is easier for the H atom to diffuse on the (110) surface with the diffusion barrier not to exceed 1.0 eV.

基于密度泛函理论的第一原理方法研究了Li ₂ O锂陶瓷（111）和（110）表面H原子的吸附和扩散。这两个表面的形成能分别为0.546 J / m ²和0.781 J / m ²，分别比其他人获得的要小。结合吸附能，态局部电子密度，Bader电荷分析和电荷密度，我们发现H原子在这两个表面上具有三种吸附类型：物理吸附，弱化学吸附和化学吸附。比较H原子在两个表面上的扩散势垒，发现H原子需要通过CI-NEB克服从顶部O原子到（111）表面上两个顶部Li原子的桥接位点约1.0 eV的势垒。H原子更容易在（110）表面上扩散，且扩散势垒不超过1.0 eV。