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Influence of H-2 on the gas-phase decomposition of formic acid: A theoretical study

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Τίτλος: Influence of H-2 on the gas-phase decomposition of formic acid: A theoretical study
Συγγραφείς: Hu, SW, Wang, XY, Chu, TW, Liu, XQ
Συνεισφορές: Hu, SW (reprint author), Peking Univ, Dept Appl Chem, Coll Chem & Mol Engn, Beijing 100871, Peoples R China., Peking Univ, Dept Appl Chem, Coll Chem & Mol Engn, Beijing 100871, Peoples R China.
Πηγή: EI ; PubMed ; SCI
Στοιχεία εκδότη: journal of physical chemistry a
Έτος έκδοσης: 2005
Συλλογή: Peking University Institutional Repository (PKU IR) / 北京大学机构知识库
Θεματικοί όροι: THERMAL-DECOMPOSITION, FORMALDEHYDE, WATER, MECHANISMS
Περιγραφή: Gas-phase decomposition of formic acid results in final products CO + H2O and CO2 + H-2. Experimentally, the CO/CO2 ratio tends to be large, in contradiction with mechanism studies, which show almost equal activation energies for dehydration and decarboxylation. In this work, the influence of H-2 on the decomposition mechanism of HCOOH was explored using ab initio calculations at the CCSD(T)/6-311++G**//MP2/6-311++G** level. It was found that, in the presence of H2, the reaction channels leading to CO + H2O are more than those leading to CO2 + H-2. With competitive energy, H-2 addition to HCOOH can reduce the latter into HCHO, which then dissociates into CO + H-2 catalyzed by H2O. Compared to trans-HCOOH, cis-HCOOH and cis-C(OH)(2), conformers required for decarboxylation, are less populated due to interactions with H-2. ; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000232482400026&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Chemistry, Physical ; Physics, Atomic, Molecular & Chemical ; SCI(E) ; EI ; PubMed ; 6 ; ARTICLE ; 40 ; 9129-9140 ; 109
Τύπος εγγράφου: journal/newspaper
Γλώσσα: English
Relation: 676424; https://hdl.handle.net/20.500.11897/150259; WOS:000232482400026
DOI: 10.1021/jp051973u
Διαθεσιμότητα: https://hdl.handle.net/20.500.11897/150259
https://doi.org/10.1021/jp051973u
Αριθμός Καταχώρησης: edsbas.7373C6A7
Βάση Δεδομένων: BASE
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  – Url: https://hdl.handle.net/20.500.11897/150259#
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  Label: Title
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  Data: Influence of H-2 on the gas-phase decomposition of formic acid: A theoretical study
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  Data: <searchLink fieldCode="AR" term="%22Hu%2C+SW%22">Hu, SW</searchLink><br /><searchLink fieldCode="AR" term="%22Wang%2C+XY%22">Wang, XY</searchLink><br /><searchLink fieldCode="AR" term="%22Chu%2C+TW%22">Chu, TW</searchLink><br /><searchLink fieldCode="AR" term="%22Liu%2C+XQ%22">Liu, XQ</searchLink>
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  Data: Hu, SW (reprint author), Peking Univ, Dept Appl Chem, Coll Chem & Mol Engn, Beijing 100871, Peoples R China.<br />Peking Univ, Dept Appl Chem, Coll Chem & Mol Engn, Beijing 100871, Peoples R China.
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  Data: EI ; PubMed ; SCI
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  Data: journal of physical chemistry a
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  Data: 2005
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  Data: Peking University Institutional Repository (PKU IR) / 北京大学机构知识库
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  Data: <searchLink fieldCode="DE" term="%22THERMAL-DECOMPOSITION%22">THERMAL-DECOMPOSITION</searchLink><br /><searchLink fieldCode="DE" term="%22FORMALDEHYDE%22">FORMALDEHYDE</searchLink><br /><searchLink fieldCode="DE" term="%22WATER%22">WATER</searchLink><br /><searchLink fieldCode="DE" term="%22MECHANISMS%22">MECHANISMS</searchLink>
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  Label: Description
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  Data: Gas-phase decomposition of formic acid results in final products CO + H2O and CO2 + H-2. Experimentally, the CO/CO2 ratio tends to be large, in contradiction with mechanism studies, which show almost equal activation energies for dehydration and decarboxylation. In this work, the influence of H-2 on the decomposition mechanism of HCOOH was explored using ab initio calculations at the CCSD(T)/6-311++G**//MP2/6-311++G** level. It was found that, in the presence of H2, the reaction channels leading to CO + H2O are more than those leading to CO2 + H-2. With competitive energy, H-2 addition to HCOOH can reduce the latter into HCHO, which then dissociates into CO + H-2 catalyzed by H2O. Compared to trans-HCOOH, cis-HCOOH and cis-C(OH)(2), conformers required for decarboxylation, are less populated due to interactions with H-2. ; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000232482400026&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Chemistry, Physical ; Physics, Atomic, Molecular & Chemical ; SCI(E) ; EI ; PubMed ; 6 ; ARTICLE ; 40 ; 9129-9140 ; 109
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