张智芳, 陈建刚, 刘昭铁. 标准态下碳酸二甲酯合成体系热力学分析[J]. 云南大学学报(自然科学版), 2007, 29(1): 80-85.
引用本文: 张智芳, 陈建刚, 刘昭铁. 标准态下碳酸二甲酯合成体系热力学分析[J]. 云南大学学报(自然科学版), 2007, 29(1): 80-85.
shu
ZHANG Zhi-fang, CHEN Jian-gang, LIU Zhao-tie. Studies on thermodynamic analysis for synthesis of dimethyl carbonate[J]. Journal of Yunnan University: Natural Sciences Edition, 2007, 29(1): 80-85.
Citation: ZHANG Zhi-fang, CHEN Jian-gang, LIU Zhao-tie. Studies on thermodynamic analysis for synthesis of dimethyl carbonate[J]. Journal of Yunnan University: Natural Sciences Edition, 2007, 29(1): 80-85.
shu

标准态下碳酸二甲酯合成体系热力学分析

Studies on thermodynamic analysis for synthesis of dimethyl carbonate

    摘要
  • 摘要: 用Benson基团贡献法计算了碳酸二甲酯(DMC)的热力学数据标准摩尔生成焓ΔfHmθ、标准摩尔生成吉布斯自由能ΔfHmθ和等压摩尔热容Cp,m;在标准态下,300~1 000 K温度范围内对比了甲醇或二甲醚(DME)氧化羰化合成DMC,甲醇或DME与CO2直接合成DMC,由合成气合成DMC,DME,甲醛或甲醇这些反应的焓变ΔfHmθ、吉布斯自由能变ΔfHmθ和平衡常数lnKθ.计算结果表明:在讨论的条件范围内,由DME氧化羰化合成DMC是热力学上可自发进行的反应,但DME和CO2反应合成DMC与甲醇和CO2反应合成DMC,均不能自发进行(需要通过耦合等方式来改变反应途径或重构反应体系,该反应才有可能进行).此计算将为合成DMC的反应路线设计以及新催化剂体系的探索提供热力学依据.

     

    Abstract: The standard enthalpy of formation,free energy and thermal capacity of dimethyl carbonate(DMC) were calculated by using the method of Benson group contributions.The thermodynamic data of various syntheses of DMC were compared at different temperatures.The syntheses induded oxidation of methanol or dimethyl ether,reaction of methanol or dimethyl ether with CO2,and preparations of DMC,DME,formaldehyde and methanol from H2 and CO.The results showed that the synthesis of DMC by oxidation carbonylation of DME is thermodynamically feasible,but the syntheses of DMC from DME and CO2 and from methanol and CO2 and are all thermodynamically unfeasible.These results provided the thermodynamic basis to design the synthesis process and catalyst for DMC.

     

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