高纯无水InCl_3反应热力学机理  

Based on Thermodynamic Analysis About High-Purity Anhydrous Indium(Ⅲ) Chloride

作　　者：刘建华 刘双义 王勃 彭瑛 LIU Jianhua;LIU Shuangyi;WANG Bo;PENG Ying(School of Metallurgy and Materials Engineering,Hunan University of Technology,Zhuzhou Hunan 412007,China)

机构地区：[1]湖南工业大学冶金与材料工程学院,湖南株洲412007

出　　处：《包装学报》2018年第6期41-49,共9页Packaging Journal

基　　金：湖南省自然科学基金资助项目(2015JJ5016);湖南省研究生科研创新基金资助项目(CX2016B645)

摘　　要：通过直接氯化法,制备高纯无水InCl_3,得到实验最佳反应温度为600℃。以热力学平衡计算为理论依据,用吉布斯自由能函数和平衡分压对体系中的反应方向和限度进行数据分析,确定不同温度下反应得到的理论产物,并通过分子动力模拟计算,进一步揭示体系中反应温度和反应机理的关系。理论计算结果表明,在反应温度为665℃以下时,In与Cl2反应生成In2Cl6后再分解为InCl_3和其他副产物,在反应温度为665℃以上时,可直接得到主要产物InCl_3;而实验结果与理论计算存在的65℃误差,说明反应过程中平衡状态与非平衡状态间存在差异。High purity anhydrous InCl3 was prepared by direct chlorination method,and the optimum reaction temperature was 600℃.The trend and degree of reaction in the system were clarified by Gibbs function and equilibrium partial pressure based on equilibrium thermodynamics.Meanwhile,thermodynamics calculation further showed the main products generated at different temperatures.The analysis result indicated that the major species of indium chloride was In2Cl6 which could immediately decompose to InCl3 and other by-products with the temperature of system below 665℃and being InCl3 with the temperature above 665℃,and experimental result showed an approximately 65℃deviation between experimental and computational result,indicating the difference between equilibrium status and non-equilibrium status during the reaction process.

关 键 词：高纯无水InCl3 吉布斯函数 平衡分压 非平衡态 

分 类 号：TQ133.53[化学工程—无机化工]