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摘要
The adsorption and dissociation behaviors of molecular H2O on the Li4SiO4 (0 1 0) surface have been systematically studied by first-principles calculations. It is found that the adsorbed H2O molecule mainly interacts with the O and Li atoms of the surface, that is, H atom bonds with O atoms of the surface while O atom bonds with the surface Li atoms due to the hydrogen bond effect. According to the different adsorption energies and vibrational frequencies of H2O, different adsorption types can be classified. These results may explain the origin of multiple desorption peaks in TDS experiments.
