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Article: An experimental and theoretical study of NSCl decomposition in the presence of trace amounts of water
Title | An experimental and theoretical study of NSCl decomposition in the presence of trace amounts of water | ||||||||||||
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Authors | |||||||||||||
Issue Date | 2008 | ||||||||||||
Publisher | American 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? | ||||||||||||
Abstract | An 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 Identifier | http://hdl.handle.net/10722/58339 | ||||||||||||
ISSN | 2023 Impact Factor: 2.7 2023 SCImago Journal Rankings: 0.604 | ||||||||||||
ISI Accession Number ID |
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. | ||||||||||||
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DC Field | Value | Language |
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dc.contributor.author | Guo, Z | en_HK |
dc.contributor.author | Zhao, C | en_HK |
dc.contributor.author | Phillips, DL | en_HK |
dc.contributor.author | Robertson, EG | en_HK |
dc.contributor.author | McNaughton, D | en_HK |
dc.date.accessioned | 2010-05-31T03:28:34Z | - |
dc.date.available | 2010-05-31T03:28:34Z | - |
dc.date.issued | 2008 | en_HK |
dc.identifier.citation | Journal Of Physical Chemistry A, 2008, v. 112 n. 37, p. 8561-8568 | en_HK |
dc.identifier.issn | 1089-5639 | en_HK |
dc.identifier.uri | http://hdl.handle.net/10722/58339 | - |
dc.description.abstract | An 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.language | eng | en_HK |
dc.publisher | American Chemical Society. The Journal's web site is located at http://pubs.acs.org/jpca | en_HK |
dc.relation.ispartof | Journal of Physical Chemistry A | en_HK |
dc.title | An experimental and theoretical study of NSCl decomposition in the presence of trace amounts of water | en_HK |
dc.type | Article | en_HK |
dc.identifier.email | Phillips, DL:phillips@hku.hk | en_HK |
dc.identifier.authority | Phillips, DL=rp00770 | en_HK |
dc.description.nature | link_to_subscribed_fulltext | - |
dc.identifier.doi | 10.1021/jp802445r | en_HK |
dc.identifier.scopus | eid_2-s2.0-53049086530 | en_HK |
dc.identifier.hkuros | 157126 | en_HK |
dc.relation.references | http://www.scopus.com/mlt/select.url?eid=2-s2.0-53049086530&selection=ref&src=s&origin=recordpage | en_HK |
dc.identifier.volume | 112 | en_HK |
dc.identifier.issue | 37 | en_HK |
dc.identifier.spage | 8561 | en_HK |
dc.identifier.epage | 8568 | en_HK |
dc.identifier.isi | WOS:000259140400011 | - |
dc.publisher.place | United States | en_HK |
dc.relation.project | Investigation of Water Assisted Dehalogenation Reactions of Polyhalomethanes and Other Selected Halogenated Compounds | - |
dc.identifier.scopusauthorid | Guo, Z=36554069300 | en_HK |
dc.identifier.scopusauthorid | Zhao, C=7403563836 | en_HK |
dc.identifier.scopusauthorid | Phillips, DL=7404519365 | en_HK |
dc.identifier.scopusauthorid | Robertson, EG=7202391588 | en_HK |
dc.identifier.scopusauthorid | McNaughton, D=7006370547 | en_HK |
dc.identifier.issnl | 1089-5639 | - |