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在B3LYP/6-311++G(d,p)水平上预测了Al2O3H3分子的较低能量构型.其基态构型具有C s对称性,电子态为1A′.通过研究Al2O3M3和M2(M=H,D,T)的能量E、定容热容C V和熵S,用电子振动近似讨论了Al2O3+3/2M2→Al2O3M3反应的氢同位素效应,得到了Al2O3氢化的热力学函数?H0,?S0,?G0,及平衡压力与温度的关系.研究表明,氧化物Al2O3吸附氢(氘,氚)反应的同位素排代效应顺序为氚排代氘,氘排代氢,与钛等金属的同位素排代顺序相反.但排代效应都非常弱,且随着温度的增加趋于消失.
The lower energy configuration of Al2O3H3 is predicted at the B3LYP / 6-311 ++ G (d, p) level, and the ground state configuration has C s symmetry and the electron state is 1A ’ = H, D, T), the constant volume heat capacity CV and entropy S, and the hydrogen isotope effect of Al2O3 + 3 / 2M2 → Al2O3M3 was discussed by electron vibration approximation. The thermodynamic function of hydrogenation of Al2O3? H0? S0, G0, equilibrium pressure and temperature.The results show that the order of isotopic substitution of hydrogen (deuterium and tritium) adsorbed on oxide Al2O3 is in the order of deuterium deuterium displacement, deuterium displacement hydrogen, and titanium isotopes The order of displacement is opposite, but the displacement effect is very weak and tends to disappear with the increase of temperature.