Abstract: When trace H₂O, CO₂, O₂ and N₂ in hydrogen materials, physical and chemical reactions between them may occur, and the physical quality reduces. Due to the complex reaction process, it is difficult to obtain the best channel and specific product information from experiments. Therefore, it is very important to research physical and chemical properties and chemical reaction mechanism theoretically. At the full electron 6-311G(d) base sets level, the geometry configurations of intermediates, transition state and products, the total energy, the vibration frequency, the zero point energy and so on were acquired by the second-order perturbation method with the help of Gaussian03 software package and Gaussview tool software. The results of calculation show that ⁶LiH and ⁶LiT have only one reaction channel. The enthalpy, activation energy and reaction rate constant of the reaction between ⁶LiH and H₂O are -156.99 kJ/mol, 8.95 kJ/mol and 3.75×10¹⁰ (mol•dm^-3)^-1/s, respectively. The enthalpy, activation energy and reaction rate constant of the reaction between ⁶LiT and H₂O are -159.02 kJ/mol, 9.92 kJ/mol and 1.72×10¹⁰ (mol•dm^-3)^-1/s, respectively.