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Article: Reaction pathways derived from DFT for understanding catalytic decomposition of formic acid into hydrogen on noble metals
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TitleReaction pathways derived from DFT for understanding catalytic decomposition of formic acid into hydrogen on noble metals
 
AuthorsHu, C1
Ting, SW1
Chan, KY1
Huang, W2
 
KeywordsAcid decomposition
Aqueous phasis
Bimetallic catalysts
Catalytic decomposition
Co-free hydrogen
 
Issue Date2012
 
PublisherPergamon. The Journal's web site is located at http://www.elsevier.com/locate/ijhydene
 
CitationInternational Journal of Hydrogen Energy, 2012, v. 37 n. 21, p. 15956-15965 [How to Cite?]
DOI: http://dx.doi.org/10.1016/j.ijhydene.2012.08.035
 
AbstractFormic acid decomposition on noble metals is considered to be a potential method to produce CO-free hydrogen at near ambient temperatures. However, the reaction mechanism, as well as the key points, for HCOOH decomposition on noble metals in aqueous solution remains unclear at microscopic level. In the present work, we employed density functional theory (DFT) calculation to investigate HCOOH decomposition in gas and aqueous phases on four common noble metals (Pt, Pd, Rh, and Au). Based on the present theoretical calculation results and experimental results being available in literature, two reaction pathways were proposed to understand gas- and aqueous-phase HCOOH decomposition on the noble metals. The key points that determine the activities of the metals toward HCOOH decomposition into CO 2 and H 2 in aqueous solution are clarified. Furthermore, the proposed reaction mechanism can be well extended to interpret the excellent activity of Ag-Pd core-shell bimetallic catalyst for HCOOH decomposition in aqueous solution. It is expected the present reaction mechanisms would enable us to rationally design more active heterogeneous catalysts for HCOOH decomposition into CO-free H 2 at relatively low temperatures. Copyright © 2012, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
 
ISSN0360-3199
2012 Impact Factor: 3.548
2012 SCImago Journal Rankings: 1.301
 
DOIhttp://dx.doi.org/10.1016/j.ijhydene.2012.08.035
 
DC FieldValue
dc.contributor.authorHu, C
 
dc.contributor.authorTing, SW
 
dc.contributor.authorChan, KY
 
dc.contributor.authorHuang, W
 
dc.date.accessioned2012-09-20T07:52:05Z
 
dc.date.available2012-09-20T07:52:05Z
 
dc.date.issued2012
 
dc.description.abstractFormic acid decomposition on noble metals is considered to be a potential method to produce CO-free hydrogen at near ambient temperatures. However, the reaction mechanism, as well as the key points, for HCOOH decomposition on noble metals in aqueous solution remains unclear at microscopic level. In the present work, we employed density functional theory (DFT) calculation to investigate HCOOH decomposition in gas and aqueous phases on four common noble metals (Pt, Pd, Rh, and Au). Based on the present theoretical calculation results and experimental results being available in literature, two reaction pathways were proposed to understand gas- and aqueous-phase HCOOH decomposition on the noble metals. The key points that determine the activities of the metals toward HCOOH decomposition into CO 2 and H 2 in aqueous solution are clarified. Furthermore, the proposed reaction mechanism can be well extended to interpret the excellent activity of Ag-Pd core-shell bimetallic catalyst for HCOOH decomposition in aqueous solution. It is expected the present reaction mechanisms would enable us to rationally design more active heterogeneous catalysts for HCOOH decomposition into CO-free H 2 at relatively low temperatures. Copyright © 2012, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
 
dc.description.natureLink_to_subscribed_fulltext
 
dc.identifier.citationInternational Journal of Hydrogen Energy, 2012, v. 37 n. 21, p. 15956-15965 [How to Cite?]
DOI: http://dx.doi.org/10.1016/j.ijhydene.2012.08.035
 
dc.identifier.citeulike11494576
 
dc.identifier.doihttp://dx.doi.org/10.1016/j.ijhydene.2012.08.035
 
dc.identifier.epage15965
 
dc.identifier.hkuros210634
 
dc.identifier.issn0360-3199
2012 Impact Factor: 3.548
2012 SCImago Journal Rankings: 1.301
 
dc.identifier.issue21
 
dc.identifier.scopuseid_2-s2.0-84867400339
 
dc.identifier.spage15956
 
dc.identifier.urihttp://hdl.handle.net/10722/163816
 
dc.identifier.volume37
 
dc.languageeng
 
dc.publisherPergamon. The Journal's web site is located at http://www.elsevier.com/locate/ijhydene
 
dc.publisher.placeUnited Kingdom
 
dc.relation.ispartofInternational Journal of Hydrogen Energy
 
dc.subjectAcid decomposition
 
dc.subjectAqueous phasis
 
dc.subjectBimetallic catalysts
 
dc.subjectCatalytic decomposition
 
dc.subjectCo-free hydrogen
 
dc.titleReaction pathways derived from DFT for understanding catalytic decomposition of formic acid into hydrogen on noble metals
 
dc.typeArticle
 
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<contributor.author>Ting, SW</contributor.author>
<contributor.author>Chan, KY</contributor.author>
<contributor.author>Huang, W</contributor.author>
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Author Affiliations
  1. The University of Hong Kong
  2. Taiyuan Li Gong Daxue