粒度对纳米铜与硫酸氢钠反应热力学性质影响的量子化学研究  

Study on the effects of particle size on thermodynamics properties of the reaction of nano-copper with sodium bisulfate by quantum chemistry

作　　者：夏晓艳[1] 崔子祥[1] 王甲荣[1] 李梦然[1] 薛永强[1] 

机构地区：[1]太原理工大学应用化学系,山西太原030024

出　　处：《计算机与应用化学》2014年第2期149-152,共4页Computers and Applied Chemistry

基　　金：国家自然科学基金(No.20773092)

摘　　要：为了研究纳米粒子的粒度对化学反应热力学性质的影响规律,以球形原子簇来模拟纳米铜颗粒,用量子化学方法(PM6)对不同粒度的铜纳米颗粒与硫酸氢钠反应的热力学性质进行了计算。结果表明:铜原子簇的粒径对其反应热力学的性质有显著的影响,随着铜原子簇的粒径的减小,其标准摩尔反应焓△_rH_m^(?)、标准摩尔吉布斯自由能△_rG_m^(?)、标准摩尔反应熵△_rS_m^(?)减少,而标准平衡常数的对数ln K^(?)增大:并且△_rH_m^(?)、△_rG_m^(?)、△_rS_m^(?)以及ln K^(?)均与粒径的倒数呈较好的线性关系。这些影响规律与实验结果基本一致。In order to study size dependence of the thermodynamic properties of chemical reaction, nanoparticles of copper were simulated by use of spherical copper clusters, the thermodynamic properties of chemical reaction of copper nanoparticles with different sizes and Sodium bisulfate wore calculated by quantum chemistry method （PM6）. The results showed that the particle size had obvious effects on the thermodynamic properties, the molar standard Gibbs free energy of reaction, the molar standard enthalpy of reaction, and the molar standard entropy of reaction decreased and the logarithm of the standard equilibrium constant increased with the particle sizes decreasing; and the molar standard Gibbs free energy of reaction, the molar standard enthalpy of reaction, and the molar standard entropy of reaction and the logarithm of the standard equilibrium constant have corresponding linear relations with the reciprocal of particle size, respectively. These regularities were consistent with experimental results.

关 键 词：关键词 铜原子簇 反应的热力学性质 粒度 量子化学 PM6 

分 类 号：TQ015.9[化学工程]