The Gas-Phase Hydrogen Bond Complexes between Formic Acid with Hydroxyl Radical: A Theoretical Study

ChemPhysChem ◽  
2004 ◽  
Vol 5 (2) ◽  
pp. 183-191 ◽  
Author(s):  
Miquel Torrent-Sucarrat ◽  
Josep M. Anglada
Keyword(s):  
Hydrogen Bond ◽  
Formic Acid ◽  
Hydroxyl Radical ◽  
Gas Phase ◽  
Theoretical Study

Theoretical Study on the Gas Phase Reaction of Allyl Alcohol with Hydroxyl Radical

2013 ◽  
Vol 117 (30) ◽  
pp. 6629-6640 ◽  
Author(s):  
Yunju Zhang ◽  
Kai Chao ◽  
Jingyu Sun ◽  
Zhongmin Su ◽  
Xiumei Pan ◽  
...  
Keyword(s):  
Hydroxyl Radical ◽  
Gas Phase ◽  
Allyl Alcohol ◽  
Theoretical Study ◽  
Phase Reaction ◽  
Gas Phase Reaction

Influence of H2on the Gas-Phase Decomposition of Formic Acid:  A Theoretical Study

2005 ◽  
Vol 109 (40) ◽  
pp. 9129-9140 ◽  
Author(s):  
Shao-Wen Hu ◽  
Xiang-Yun Wang ◽  
Tai-Wei Chu ◽  
Xin-Qi Liu
Keyword(s):  
Formic Acid ◽  
Gas Phase ◽  
Theoretical Study ◽  
Phase Decomposition

scholarly journals Adsorption of Formic Acid on Pd(111) Catalyst in the Gas Phase

2017 ◽  
Vol 42 (1) ◽  
pp. 30-35
Author(s):  
Yingying Wang ◽  
Chuanliang Li ◽  
Bing Xu
Keyword(s):  
Fuel Cells ◽  
Transition Metal ◽  
Formic Acid ◽  
Gas Phase ◽  
Theoretical Study ◽  
Stable Configuration ◽  
Adsorption Behaviour ◽  
Weakly Interact ◽  
Transition Metal Surfaces ◽  
First Time

It is important to understand the nature of formic acid (HCOOH) adsorption on transition metal surfaces so as to elucidate the mechanism of its decomposition in direct HCOOH fuel cells. Despite the overwhelming interest, not much is known about the adsorption behaviour of HCOOH on Pd(111) surfaces. This work presents a theoretical study of monomeric HCOOH adsorption on Pd(111) surfaces in the gas phase. The stable configurations of the adsorbed molecules on the surface are displayed, with some omitted in previous studies. Our calculations show that the most stable configuration is that with the hydroxyl O and H on C in HCOOH binding to the surface. The modes of adsorption of HCOOH dimer are presented on Pd(111) for the first time. It is found that both the monomer and dimer of HCOOH weakly interact with the surface. Our results are intended to provide valuable insights to understand the reactivity of HCOOH on Pd(111).

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