Citation
Bs. Wang et al., New mechanism for the catalyzed thermal decomposition of formic acid, J PHYS CH A, 104(45), 2000, pp. 10526-10528
Citations number
21
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN journal
10895639
→ ACNP
Volume
104
Issue
45
Year of publication
2000
Pages
10526 - 10528
Database
ISI
SICI code
1089-5639(20001116)104:45<10526:NMFTCT>2.0.ZU;2-U
Abstract
Mechanisms for the pyrolysis of formic acid in the gas-phase catalyzed by w
ater dimer or formic acid itself are proposed for the first time. At the B3
LYP/6-311 ++G(3df,3pd)//B3LYP/6-311++G(d,D) level, the barrier heights for
both dehydration and decarboxylation reactions are revealed to be significa
ntly lower than previously reported values, implying the importance of the
catalytic effect of (H2O)(2) and HCOON.