河北师范大学学报—

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刊名：河北师范大学学报（自然科学版）Journal of Hebei Normal University (Natural Science)
主办：河北师范大学
ISSN： 1000-5854
CN： 13-1061/N
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甲醛光催化氧化反应机理的理论研究

邯郸学院化学化工与材料学院, 河北邯郸 056005
DOI： 10.13763/j.cnki.jhebnu.nse.2018.04.009

Theoretical Studies on the Reaction Mechanism of Formaldehyde Photocatalytic Oxidation

XIE Pengtao, LI Chaoqun, BI Huimin

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摘要/Abstract

摘要：

采用B3LYP方法在6 311++G （d，p）水平上研究了甲醛光催化氧化反应的微观机理，找到了可能的反应通道，反应通过2种通道生成中间产物HOCOH，HOCOH进一步反应生成CO₂和H₂O.利用经Winger校正的过渡态理论研究了200~360K温度内，决速反应步骤各热力学量及速率常数.计算结果表明，温度的升高有利于反应的进行.

Abstract：

The reaction mechanism of formaldehyde photocatalytic degradation was investigated by using B3LYP method with the 6-311 ++ G(d,p) basis sets.The possible reaction channels were found.The reaction was carried out with two channels.HOCOH was the intermediate product,then was further converted into final products of CO₂ and H₂O.The reaction was calculated using the basis transition state theory with Wigner correction,and the thermodynamic quantity and rate constant were obtained from 200 to 360 K.The results showed that the increase of temperature was beneficial to the reaction.

关键词

关键词： 甲醛 ; 反应机理 ; 过渡态 ; 速率常数

Key words： formaldehyde ; reaction mechanism ; transition state ; rate constant

参考文献 19

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