Criegee intermediate-hydrogen sulfide chemistry at the air/water interface

Manoj Kumar, Jie Zhong, Joseph S. Francisco, Xiao C. Zeng

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

We carry out Born-Oppenheimer molecular dynamic simulations to show that the reaction between the smallest Criegee intermediate, CH2OO, and hydrogen sulfide (H2S) at the air/water interface can be observed within few picoseconds. The reaction follows both concerted and stepwise mechanisms with former being the dominant reaction pathway. The concerted reaction proceeds with or without the involvement of one or two nearby water molecules. An important implication of the simulation results is that the Criegee-H2S reaction can provide a novel non-photochemical pathway for the formation of a C-S linkage in clouds and could be a new oxidation pathway for H2S in terrestrial, geothermal and volcanic regions.

Original languageEnglish (US)
Pages (from-to)5385-5391
Number of pages7
JournalChemical Science
Volume8
Issue number8
DOIs
StatePublished - Jan 1 2017

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Hydrogen Sulfide
Water
Air
Molecular dynamics
Oxidation
Molecules
Computer simulation

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Criegee intermediate-hydrogen sulfide chemistry at the air/water interface. / Kumar, Manoj; Zhong, Jie; Francisco, Joseph S.; Zeng, Xiao C.

In: Chemical Science, Vol. 8, No. 8, 01.01.2017, p. 5385-5391.

Research output: Contribution to journalArticle

Kumar, Manoj ; Zhong, Jie ; Francisco, Joseph S. ; Zeng, Xiao C. / Criegee intermediate-hydrogen sulfide chemistry at the air/water interface. In: Chemical Science. 2017 ; Vol. 8, No. 8. pp. 5385-5391.
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