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Article: An experimental and theoretical study of NSCl decomposition in the presence of trace amounts of water

TitleAn experimental and theoretical study of NSCl decomposition in the presence of trace amounts of water
Authors
Issue Date2008
PublisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/jpca
Citation
Journal Of Physical Chemistry A, 2008, v. 112 n. 37, p. 8561-8568 How to Cite?
AbstractAn experimental and density functional theory study of the decomposition reaction of NSCl with water molecule(s) into NH 3 and SO 2 is described. Experiments involving the decomposition of NSCl in the presence of trace amounts of water showed that the formation of both HNSO and SO 2 is faster when the cell and the cell surface are fresh and more likely to be coated in adsorbed water. The density functional theory computational results suggest that the decomposition involves two main steps: reactions 1 NSCl + nH 2O -HNSO + (n - 1) H 2O + HCl and 2 HNSO + nH 2O → NH 3 + SO 2 + (n - 1)H 2O. The barrier for reaction 1 in which NSCl decomposes to form HNSO becomes substantially lower when the explicit hydrogen bonding of water molecules is considered. The water assisted decomposition reaction mechanism can help account for the experimentally observed conversion of NSCl to produce HNSO in the presence of water. The calculated barrier of reaction 2 (the decomposition of HNSO into NH 3 and SO 2) can also explain the experimental observation of SO 2 bands from the decomposition of NSCl in the presence of water. © 2008 American Chemical Society.
Persistent Identifierhttp://hdl.handle.net/10722/58339
ISSN
2015 Impact Factor: 2.883
2015 SCImago Journal Rankings: 1.231
ISI Accession Number ID
Funding AgencyGrant Number
Research Grants Council of Hong KongHKU 7036/04P
Croucher Foundation Senior Research Fellowship (2006-07)
Croucher Foundation
Outstanding Researcher Award (2006)
Australian Research Council
Funding Information:

This research has been supported by grants from the Research Grants Council of Hong Kong (HKU 7036/04P), the award of a Croucher Foundation Senior Research Fellowship (2006-07) from the Croucher Foundation, and an Outstanding Researcher Award (2006) front the University of Hong Kong to D.L.P., E.G.R., and D.McN. thank the Australian Research Council for support and Finlay Shanks for essential instrument support.

References
Grants

 

DC FieldValueLanguage
dc.contributor.authorGuo, Zen_HK
dc.contributor.authorZhao, Cen_HK
dc.contributor.authorPhillips, DLen_HK
dc.contributor.authorRobertson, EGen_HK
dc.contributor.authorMcNaughton, Den_HK
dc.date.accessioned2010-05-31T03:28:34Z-
dc.date.available2010-05-31T03:28:34Z-
dc.date.issued2008en_HK
dc.identifier.citationJournal Of Physical Chemistry A, 2008, v. 112 n. 37, p. 8561-8568en_HK
dc.identifier.issn1089-5639en_HK
dc.identifier.urihttp://hdl.handle.net/10722/58339-
dc.description.abstractAn experimental and density functional theory study of the decomposition reaction of NSCl with water molecule(s) into NH 3 and SO 2 is described. Experiments involving the decomposition of NSCl in the presence of trace amounts of water showed that the formation of both HNSO and SO 2 is faster when the cell and the cell surface are fresh and more likely to be coated in adsorbed water. The density functional theory computational results suggest that the decomposition involves two main steps: reactions 1 NSCl + nH 2O -HNSO + (n - 1) H 2O + HCl and 2 HNSO + nH 2O → NH 3 + SO 2 + (n - 1)H 2O. The barrier for reaction 1 in which NSCl decomposes to form HNSO becomes substantially lower when the explicit hydrogen bonding of water molecules is considered. The water assisted decomposition reaction mechanism can help account for the experimentally observed conversion of NSCl to produce HNSO in the presence of water. The calculated barrier of reaction 2 (the decomposition of HNSO into NH 3 and SO 2) can also explain the experimental observation of SO 2 bands from the decomposition of NSCl in the presence of water. © 2008 American Chemical Society.en_HK
dc.languageengen_HK
dc.publisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/jpcaen_HK
dc.relation.ispartofJournal of Physical Chemistry Aen_HK
dc.titleAn experimental and theoretical study of NSCl decomposition in the presence of trace amounts of wateren_HK
dc.typeArticleen_HK
dc.identifier.emailPhillips, DL:phillips@hku.hken_HK
dc.identifier.authorityPhillips, DL=rp00770en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1021/jp802445ren_HK
dc.identifier.scopuseid_2-s2.0-53049086530en_HK
dc.identifier.hkuros157126en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-53049086530&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume112en_HK
dc.identifier.issue37en_HK
dc.identifier.spage8561en_HK
dc.identifier.epage8568en_HK
dc.identifier.isiWOS:000259140400011-
dc.publisher.placeUnited Statesen_HK
dc.relation.projectInvestigation of Water Assisted Dehalogenation Reactions of Polyhalomethanes and Other Selected Halogenated Compounds-
dc.identifier.scopusauthoridGuo, Z=36554069300en_HK
dc.identifier.scopusauthoridZhao, C=7403563836en_HK
dc.identifier.scopusauthoridPhillips, DL=7404519365en_HK
dc.identifier.scopusauthoridRobertson, EG=7202391588en_HK
dc.identifier.scopusauthoridMcNaughton, D=7006370547en_HK

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