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

doi:10.1021/jp051973u

CORC > 北京大学 > 化学与分子工程学院

	Influence of H-2 on the gas-phase decomposition of formic acid: A theoretical study
	Hu, SW ; Wang, XY ; Chu, TW ; Liu, XQ
刊名	journal of physical chemistry a
	2005
关键词	THERMAL-DECOMPOSITION FORMALDEHYDE WATER MECHANISMS
DOI	10.1021/jp051973u
英文摘要	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
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/150259]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Hu, SW,Wang, XY,Chu, TW,et al. Influence of H-2 on the gas-phase decomposition of formic acid: A theoretical study[J]. journal of physical chemistry a,2005.
APA	Hu, SW,Wang, XY,Chu, TW,&Liu, XQ.(2005).Influence of H-2 on the gas-phase decomposition of formic acid: A theoretical study.journal of physical chemistry a.
MLA	Hu, SW,et al."Influence of H-2 on the gas-phase decomposition of formic acid: A theoretical study".journal of physical chemistry a (2005).