砷/氢/氧体系中均相反应机理的研究  

Homogeneous reaction mechanism in arsenic/hydrogen/oxygen system

作　　者：熊中朴 于洋 陈文洋 陈娟[1] XIONG Zhong-pu;YU Yang;CHEN Wen-yang;CHEN Juan(School of Energy and Power Engineering,Shandong University,Jinan 250061,China)

机构地区：[1]山东大学能源与动力工程学院,山东济南250061

出　　处：《燃料化学学报》2021年第7期918-923,共6页Journal of Fuel Chemistry and Technology

基　　金：国家自然科学基金(51776112);山东省重点研发计划项目(2018GGX104019)资助。

摘　　要：采用量子化学的方法,利用量子化学软件Gaussian09和GaussView,在B3LYP/6-311G(3df,3pd)理论水平下,对砷/氢/氧体系燃烧反应的微观机理进行研究。优化了13个基元反应的反应物、中间体、过渡态以及产物的构型,并通过振动频率和内禀反应坐标验证反应真实性。采用KiSThelP软件包基于传统过渡态理论拟合计算出动力学参数。本研究对砷燃烧体系中部分重要基元反应进行研究,便于后续建立砷的燃烧动力学模型。Herein quantum chemistry methods were used to discuss the microscopic mechanism in the arsenic/hydrogen/oxygen reaction system during combustion by Gaussian09 and GaussView at the theoretical level of B3LYP/6-311G(3df,3pd).Configuration of the reactants,intermediates,transition states,and products of 13 elementary reactions were optimized and the authenticity of these reactions were verified by frequency and intrinsic reaction coordinates.Finally,the kinetic parameters were calculated through KiSThelP based on the classic transition state theory.This study focused on some of the most important reations in the arsenic/hydrogen/oxygen system,which makes sense to establish arsenic dynamic model during combustion.

关 键 词：燃煤 砷 微观机理 DFT 

分 类 号：X511[环境科学与工程—环境工程]