title: A DFT Study Toward the Reaction Mechanisms of TNT With Hydroxyl Radicals for Advanced Oxidation Processes.
abstract: The degradation pathway of environmental contaminant 2,4,6-trinitrotoluene (TNT) was investigated computationally at the SMD(Pauling)/M06-2X/6-311+G(d,p) level of theory. The dominant decomposition pathway of TNT → 4,6-dinitro-o-cresol → 4,6-dinitro-2-hydroxybenzylalcohol → 4,6-dinitro-2-hydroxybenzaldehyde was provided, and the corresponding predicted products and their distributions are in a good agreement with available experimental data on TNT degradation by Fenton reaction. It was shown that the mechanism of addition-elimination is crucial for this stage of the reaction. The reaction of H atom abstraction is a minor competing pathway. The details on transition states, intermediate radicals, and free energy surfaces for all proposed reactions are given and make up for a lack of experimental knowledge.
authors.affiliation: Institute of Chemical Materials, Chinese Academy of Engineering and Physics , Mianyang 621010 China.|School of Mechano-electronic Engineering, Beijing Institute of Technology , Beijing 100081, China.
authors.forename: Xi
authors.initials: X
authors.lastname: He
authors.affiliation: Institute of Chemical Materials, Chinese Academy of Engineering and Physics , Mianyang 621010 China.
authors.forename: Qun
authors.initials: Q
authors.lastname: Zeng
authors.affiliation: Institute of Chemical Materials, Chinese Academy of Engineering and Physics , Mianyang 621010 China.
authors.forename: Yang
authors.initials: Y
authors.lastname: Zhou
authors.affiliation: School of Mechano-electronic Engineering, Beijing Institute of Technology , Beijing 100081, China.
authors.forename: Qingxuan
authors.initials: Q
authors.lastname: Zeng
authors.affiliation: Institute of Chemical Materials, Chinese Academy of Engineering and Physics , Mianyang 621010 China.
authors.forename: Xianfeng
authors.initials: X
authors.lastname: Wei
authors.affiliation: Institute of Chemical Materials, Chinese Academy of Engineering and Physics , Mianyang 621010 China.
authors.forename: Chaoyang
authors.initials: C
authors.lastname: Zhang