甲醇和CO_2合成碳酸二甲酯体系的热力学分析

Thermodynamic estimation of direct synthesis of DMC from CH 3 OH and CO 2

用Ｂｅｎｓｏｎ基团贡献法计算了碳酸二甲酯的热力学数据ΔＨｆｏ、ΔＧｆｏ和热容Ｃｐ。通过对由甲醇和ＣＯ２直接合成碳酸二甲酯反应自由能变化ΔｒＧ、平衡常数Ｋｐ以及ＣＯ２的平衡转化率的计算分析表明，在热力学上该反应是不可行的。需要设计其它的反应路线来利用甲醇和ＣＯ２合成碳酸二甲酯。

The standard heat of formation, free energy and heat capacity of dimethyl carbonate (DMC) are calculated by the method of group contribution.The free energy change of the reaction Δ rG , equilibrium constant K p and equilibrium conversion of CO 2 are evaluated according to the chemical thermodynamics principle.The results show that direct synthesis of DMC with CH 3OH and CO 2 as feedstock is not thermodynamically favorable. Thus, alternative approaches to production of DMC from CH 3OH and CO 2 are discussed here.