Academic Journal
Influence of H-2 on the gas-phase decomposition of formic acid: A theoretical study
| Τίτλος: | Influence of H-2 on the gas-phase decomposition of formic acid: A theoretical study |
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| 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 |
| DOI: | 10.1021/jp051973u |
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