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© Author(s) 2018. This work is distributed under
the Creative Commons Attribution 4.0 License.
© Author(s) 2018. This work is distributed under
the Creative Commons Attribution 4.0 License.

Research article 20 Dec 2018

Research article | 20 Dec 2018

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This discussion paper is a preprint. It is a manuscript under review for the journal Atmospheric Chemistry and Physics (ACP).

Modeling the impact of heterogeneous reactions of chlorine on summertime nitrate formation in Beijing, China

Xionghui Qiu1,2, Qi Ying3, Shuxiao Wang1,2, Lei Duan1,2, Jian Zhao4, Jia Xing1,2, Dian Ding1,2, Yele Sun4, Baoxian Liu5, Aijun Shi6, Xiao Yan6, Qingcheng Xu1,2, and Jiming Hao1,2 Xionghui Qiu et al.
  • 1State Key Joint Laboratory of Environmental Simulation and Pollution Control, School of Environment, Tsinghua University. Beijing 100084, China
  • 2State Environmental Protection Key Laboratory of Sources and Control of Air Pollution Complex, Beijing 100084, China
  • 3Zachry Department of Civil Engineering, Texas A&M University, College Station Texas, United States
  • 4State Key Laboratory of Atmospheric Boundary Layer Physics and Atmospheric Chemistry, Institute of Atmospheric Physics, Chinese Academy of Sciences, Beijing 100029, China
  • 5Beijing Environmental Monitoring Center, Beijing 100048, China
  • 6Beijing Municipal Research Institute of Environmental Protection, Beijing 100037, China

Abstract. A comprehensive chlorine heterogeneous chemistry is incorporated into the Community Multiscale Air Quality (CMAQ) model to evaluate the impact of chlorine-related heterogeneous reaction on diurnal and nocturnal nitrate formation and quantify the nitrate formation from gas-to-particle partitioning of HNO3 and from different heterogeneous pathways. The results show that these heterogeneous reactions increase the atmospheric Cl2 and ClNO2 level, leading to an increase of the nitrate concentration by ~ 10 % in the daytime. However, these reactions also lead to a decrease the nocturnal nitrate by ~ 20 %. Sensitivity analyses of uptake coefficients show that the empirical uptake coefficient for the O3 heterogeneous reaction with chlorinated particles may lead to the large uncertainties in the predicted Cl2 and nitrate concentrations. The N2O5 uptake coefficient with particulate Cl concentration dependence performs better to capture the concentration of ClNO2 and nocturnal nitrate concentration. The reaction rate of OH and NO2 in daytime increases by ~ 15 % when the heterogeneous chlorine chemistry is incorporated, resulting more nitrate formation from HNO3 gas-to-particle partitioning. By contrast, the contribution of the heterogeneous reaction of N2O5 to nitrate concentrations decreases by about 27 % in the nighttime when its reactions with chloriated particles are considered. However, the generated gas-phase ClNO2 from the heterogeneous reaction of N2O5 and chlorine-containing particles further decompose to increase the nitrate by 6 %. In general, this study highlights the potential of significant underestimation of daytime and overestimation of nighttime nitrate concentrations for chemical transport models without proper chlorine chemistry in the gas and particle phases.

Xionghui Qiu et al.
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Xionghui Qiu et al.
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Short summary
Current chemical transport models can’t capture the diurnal and nocturnal variation of atmospheric nitrate, which may be relative to the missing of atmospheric chlorine chemistry. In this work, the Community Multiscale Air Quality (CMAQ) model with an improved chlorine heterogeneous chemistry is applied to simulate the impact of chlorine chemistry on summer nitrate concentration in Beijing. The results of this work can improve our understandings on nitrate formation.
Current chemical transport models can’t capture the diurnal and nocturnal variation of...