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本文改进了混合式格点法对第一时间步的计算方法,在保持原有精度的基础上,减少计算时间约三个数量级.用这一方法,研究了氧在银及其合金表面的吸附动力学.计算表明:氧分子在银表面有效吸附的反应阈值是6.29kJ/mol,这和实验所得的活化能相同.当氧分子动量大于45a.u:或合金中金配比大于0.30时,氧分子均无法在很及其合金表面形成稳定吸附,这些结果和实验一致.计算中没有发现分子氧直接解离成原子氧的现象.从计算结果中推测,处在振动激发态的氧分子比处在振动基态的氧分子更容易吸附在银表面.
In this paper, we improve the method of calculating the first time step by the hybrid lattice point method, and reduce the calculation time by about three orders of magnitude based on the original precision.Using this method, the adsorption of oxygen on silver and its alloy surfaces Kinetics.The calculation shows that the reaction threshold of effective adsorption of oxygen molecule on the silver surface is 6.29kJ / mol, which is the same as the activation energy obtained experimentally.When the oxygen molecular momentum is greater than 45a.u: or the gold content in the alloy is more than 0.30, Oxygen molecules are unable to form a stable adsorption on the surface of alloy and its alloys, these results are consistent with the experiment. No direct dissociation of molecular oxygen to atomic oxygen is found in the calculation. From the calculation results, it is inferred that the oxygen molecule ratio Oxygen molecules in the vibrational ground state are more easily adsorbed on the silver surface.