Citation: Yao Qiuyue, Wen Mingjie, Lu Yousong, Li Mingjing, Zhang Tianlei. Theoretical Study on the Mechanism and Kinetics for Water-Catalyzed HCl + NO₃ Reaction[J]. Chemistry, ;2017, 80(10): 963-970. shu

Theoretical Study on the Mechanism and Kinetics for Water-Catalyzed HCl + NO₃ Reaction

Shaanxi Key Laboratory of Catalysis, School of Chemical & Environment Science, Shaanxi University of Technology, Hanzhong 723000

Corresponding author: Zhang Tianlei, ztianlei88@163.com
Received Date: 18 January 2017
Accepted Date: 17 April 2017

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In this article, the mechanism and rate constant for the reaction of HCl+NO₃ without and with a water molecule were studied at the CCSD (T)/aug-cc-pVTZ//UB3LYP/6-311+G (2d, p) level of theory.The results show that there is only one channel for the NO₃+HCl reaction, labeled as HNO₃+Cl formation channel.When one water molecule is added, the product of the reaction does not change, but the potential energy surface of the reaction becomes quite complex, yielding three different channels of NO₃…H₂O+HCl, H₂O…HCl+NO₃ and HCl…H₂O+NO₃.Channel HCl…H₂O+NO₃ is the dominant channel for water molecules to participate in the reaction.Besides, the rate constant of HCl…H₂O+NO₃ channel is predicted to be faster by 0.33×10⁴~1.07×10⁷ times than that of the NO₃+HCl naked reaction.Its effective rate constant k'_RW3/k'_total is up to 95.9% at 298 K, that is, the single water molecule has a obvious influence on the atmospheric reaction of NO₃+HCl.
- NO₃+HCl,
- Water-catalyzed,
- Reaction mechanism,
- Rate constant,
- Effective rate constant
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Theoretical Study on the Mechanism and Kinetics for Water-Catalyzed HCl + NO3 Reaction

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通讯作者: 陈斌, bchen63@163.com

Theoretical Study on the Mechanism and Kinetics for Water-Catalyzed HCl + NO₃ Reaction