丙烯碳酸酯在石墨阳极上反常分解的MOPAC解释（英文）

新型炭材料, 2002, 17(1): 57-58.

丙烯碳酸酯在石墨阳极上反常分解的MOPAC解释（英文）

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1.TOYO TANSO Co.Ltd., Engineering and Development Center, 2181-2 Nakahime Ohonohara-cho Mitoyo-gun Kagawa, 769-1612, Japan

2.TOYO TANSO Co.Ltd., Engineering and Development Center, 2181-2 Nakahime Ohonohara-cho Mitoyo-gun Kagawa, 769-1612, Japan

3.TOYO TANSO Co.Ltd., Engineering and Development Center, 2181-2 Nakahime Ohonohara-cho Mitoyo-gun Kagawa, 769-1612, Japan

4.Department of Applied Chemistry, Aichi Institute of Technology 1247 Yakusa, Toyota 470-0392, Japan

关键词：电池用炭 , 石墨 , 电化学性质 , MOPAC

EXPLANATION OF THE ANOMALOUS DECOMPOSITION BEHAVIOR OF PROPYLENE CARBONATE ON A GRAPHITE ANODE BY MOPAC

Keywords： Battery carbon , Graphite , Electrochemical properties , MOPAC

应用半经验分子轨道计算绝对速率理论,研究了乙烯和丙烯碳酸酯(EC,PC)分解的反应机理,推断了丙烯碳酸酯在石墨阳极上反常分解行为.还原出来的自由基的二次聚合反应,被认为是这一速率的决定因素.PC的二聚速率远慢于EC,这就导致PC的反常分解行为.

In order to understand the anomalous decomposition behavior of propylene carbonate (PC) on a graphite electrode, the reaction mechanism for the decomposition of propylene and ethylene carbonate (EC) was studied by means of absolute rate theory with semi-empirical molecular orbital calculations. The dimerization reaction of reduced radical is supposed to be the rate-determining step and the slower dimerization rate in PC rather than that in EC cause the anomalous decomposition of PC.

参考文献

[1]	Stewart J J P .MOPAC97[Z].Fujitsu Ltd. Japan: Tokyo,1998.

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