PM6法研究粒径对纳米TiO_2的热力学性质的影响

Study on effect of particle size on thermodynamic property of anatase TiO_2 by method of PM6

本文从热力学角度,研究粒径对锐钛矿型纳米二氧化钛的影响,为更好地应用该物质提供理论支持。通过构建不同粒径的锐钛矿型纳米二氧化钛的模型,用PM6量子化学方法来计算其热力学性质。结果表明:纳米二氧化钛的粒径对其热力学性质有显著的影响,随着纳米二氧化钛球簇的粒径降低,纳米二氧化钛的表面能和比表面能增加,摩尔生成吉布斯自由能和摩尔生成焓均增大,而其摩尔熵减小。

Studying the effect of particle size on anatase nano-TiO_2 in thermodynamics aim to provide theoretical support for better application of the material. The models of anatase nano-TiO_2 with different particle sizes were built and then their thermodynamic properties were calculated by the method of PM6. The results show that the particle size has larger effect on thermodynamic properties. The surface energy and the specific surface energy of nano-TiO2 increase with particle size of nano-TiO_2 decreasing, and molar Gibbs free energy and molar enthalpy also increase while the molar entropy decreases.