臭氧脱硝过程中NO相关反应动力学及非调和效应的理论研究

IF 0.3 Q4 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Korean Chemical Society-Daehan Hwahak Hoe Jee Pub Date : 2021-01-01 DOI:10.5012/JKCS.2021.65.3.185

Hongjin Yu, Wenwen Xia, Yancheng Liu, L. Yao

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引用次数: 1

摘要

为了研究臭氧脱硝反应中NO相关反应的反应机理，采用过渡态(TS)理论和Yao and Lin (YL)方法计算了调和速率常数和非调和速率常数。根据上述计算，NO与O3和NO3的反应起着至关重要的作用，并拟合了考虑非调和效应的动力学参数。速率常数随温度升高而升高，且高温的变化趋势比低温的变化趋势更为平缓。该研究将为臭氧脱硝反应提供理论依据。

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Theoretical Researches of Kinetics and Anharmonic Effect for the Reactions Related to NO in the Ozone Denitration Process

For studying the reaction mechanism of the reactions related to NO in the ozone denitration reactions, the harmonic and anharmonic rate constants were calculated by the transition state (TS) theory and Yao and Lin (YL) method. According to above calculations, the reactions of NO with O3 and NO3 play an essential role, and the kinetic parameters considering anharmonic effect were fitted. Furthermore, the rate constants were up as temperature increasing, and the tendencies of high temperature were more gradual than the low temperature. The research will provide theoretical basis for the ozone denitration reactions.

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来源期刊

Journal of the Korean Chemical Society-Daehan Hwahak Hoe Jee CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

0.60

自引率

40.00%

发文量

期刊介绍： The Journal of Korean Chemical Society has been published since 1949 as the official research journal of the Korean Chemical Society. It is now published bimonthly. The Journal of Korean Chemical Society accepts creative research papers in all fields of pure and applied chemistry including chemical education written by in Korean and English. - Physical Chemistry - Inorganic Chemistry - Analytical Chemistry - Organic Chemistry - Biochemistry - Macromolecular Chemistry - Industrial Chemistry - Materials Chemistry - Chemical Education