DFT study of the formation mechanism of anthraquinone from the reaction of NO2and anthracene on NaCl clusters: the role of NaNO3.
Polycyclic aromatic hydrocarbons (PAHs) and oxygenated-PAHs are globally worrisome air pollutants because of their highly direct-acting mutagenicity and carcinogenicity. The formation of oxygenated-PAHs is of crucial importance for the prevention of their atmospheric pollution successfully. In this paper, the formation mechanism of oxygenated-PAHs from the heterogeneous reaction of NO2with anthracene on the surface of NaCl was studied by density functional theory (DFT) calculations. At first, the various adsorption configurations of NO2and N2O4on NaCl were investigated. The chemical conversion mechanisms among these configurations were also investigated. It is found that these structures can easily interconvert due to their low energy barriers. NaNO3was found to be the main product of the reaction of NO2/N2O4on NaCl. Then the oxidation mechanism of anthracene by NO2on the NaCl surface showed that NaNO3is able to oxidize anthracene and plays a catalytic role in the reaction process. This means that the formation of NaNO3is very important to promote the formation of 9,10-anthraquinone from the heterogeneous reaction of NO2with anthracene. Our calculations also showed that the introduction of water can greatly accelerate this reaction process.
School of Resources Environmental and Chemical Engineering, Institute for Advanced Study, Nanchang University, Nanchang, Jiangxi, 330031 China. hongmingwang@ncu.edu.cn.
Chao
C
Luo
School of Resources Environmental and Chemical Engineering, Institute for Advanced Study, Nanchang University, Nanchang, Jiangxi, 330031 China. hongmingwang@ncu.edu.cn.
Qiming
Q
Yu
School of Resources Environmental and Chemical Engineering, Institute for Advanced Study, Nanchang University, Nanchang, Jiangxi, 330031 China. hongmingwang@ncu.edu.cn.
Hongming
H
Wang
D000393:Air Pollutants / Q000737:chemistry*; D000873:Anthracenes / Q000737:chemistry*; D000880:Anthraquinones / Q000737:chemistry*; D009566:Nitrates / Q000737:chemistry*; D010084:Oxidation-Reduction; D012965:Sodium Chloride / Q000737:chemistry*
D000393:Air Pollutants; D000873:Anthracenes; D000880:Anthraquinones; D009566:Nitrates; D012965:Sodium Chloride; C031618:sodium nitrate