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

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

doi:10.1039/c7sc01797a

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

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

^*Corresponding author for this work

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

45 Citations (Scopus)

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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 language	English
Pages (from-to)	5385-5391
Journal	Chemical Science
Volume	8
Issue number	8
DOIs	https://doi.org/10.1039/c7sc01797a
Publication status	Published - 2017
Externally published	Yes

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Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

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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.",

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AU - Kumar, Manoj

AU - Zhong, Jie

AU - Francisco, Joseph S.

AU - Zeng, Xiao C.

N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

PY - 2017

Y1 - 2017

N2 - 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.

AB - 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.

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DO - 10.1039/c7sc01797a

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SP - 5385

EP - 5391

JO - Chemical Science

JF - Chemical Science

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ER -

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

Abstract

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