Adsorption behavior of water molecules on the surface of lithium hydride

The theoretical analysis method is used to calculate the adsorption behavior of water molecules on the surface of lithium hydride, and analyze the influence of surface modification of lithium hydride on its hydrophobic performance. The results show that after constructing groove structure and columnar structure on LiH-111 surface and LiH-100 surface, the adsorption force to water molecules of the modified surface is stronger than that of the complete surface, indicating that the introduction of surface microstructure does change the potential energy distribution. There is a superposition of potential energy at the intersection of the walls, which strengthens the ability to adsorb water molecules, but does not cause changes in the hydrophilic properties of the surface. Water molecules can be stably adsorbed on the perfect LiH (001) surface, and its dissociation energy barrier is only 0.386 eV. This dissociation reaction can be carried out at room temperature. Water molecules are easily dissociated on the LiH surface with structural defects, which is the fundamental reason why LiH decomposes easily in a certain humidity air and water environment.