4.8 Article

Quantum Chemical Study on .Cl-Initiated Atmospheric Degradation of Monoethanolamine

Journal

ENVIRONMENTAL SCIENCE & TECHNOLOGY
Volume 49, Issue 22, Pages 13246-13255

Publisher

AMER CHEMICAL SOC
DOI: 10.1021/acs.est.5b03324

Keywords

-

Funding

  1. National Natural Science Foundation of China [21207016, 21325729]
  2. Program for Changjiang Scholars and Innovative Research Team in University [IRT_13R05]

Ask authors/readers for more resources

Recent findings on the formation of Cl in continental urban areas necessitate the consideration of Cl initiated degradation when assessing the fate of volatile organic pollutants. Monoethanolamine (MEA) is considered as a potential atmospheric pollutant since it is a benchmark and widely utilized solvent in a leading CO2 capture technology. Especially, Cl may have specific interactions with the N atom of MEA, which could make the MEA + Cl reaction have different pathways and products from those of the MEA + OH reaction. Hence, Cl initiated reactions with MEA were investigated by a quantum chemical method [CCSD(T)/aug-cc-pVTZ//MP2/6-31+G(3df,2p)] and kinetics modeling. Results show that the overall rate constant for Cl initiated H-abstraction of MEA is 5 times faster than that initiated by OH, and the tropospheric lifetimes of MEA will be overestimated by 646% when assuming that [ Cl]/[ OH] = 110% if the role of Cl is ignored. The MEA + Cl reaction exclusively produces MEA-N that finally transforms into several products including mutagenic nitramine and carcinogenic nitrosamine via further reactions with O-2/NOx, and the contribution of Cl to their formation is about 25-250% of that of OH. Thus, it is necessary to consider Cl initiated tropospheric degradation of MEA for its risk assessment.

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.8
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

No Data Available
No Data Available