Theoretical Study on the Thermodynamics of the Elimination of Formic Acid in the Last Step of the Hydrogenation of CO2Catalyzed by Rhodium Complexes in the Gas Phase and Supercritical CO2

1998 ◽  
Vol 17 (15) ◽  
pp. 3164-3168 ◽  
Author(s):  
Christian Silvio Pomelli ◽  
Jacopo Tomasi ◽  
Miquel Solà
Keyword(s):  
Formic Acid ◽  
Gas Phase ◽  
Supercritical Co2 ◽  
Theoretical Study ◽  
Rhodium Complexes

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).

Formic Acid Catalyzed Gas-Phase Reaction of H2O with SO3 and the Reverse Reaction: A Theoretical Study

ChemPhysChem ◽  
2011 ◽  
Vol 13 (1) ◽  
pp. 323-329 ◽  
Author(s):  
Bo Long ◽  
Zheng-wen Long ◽  
Yi-bo Wang ◽  
Xing-feng Tan ◽  
Yu-hua Han ◽  
...  
Keyword(s):  
Formic Acid ◽  
Gas Phase ◽  
Theoretical Study ◽  
Reverse Reaction ◽  
Phase Reaction ◽  
Gas Phase Reaction ◽  
Acid Catalyzed

Photoelectron Spectroscopy and Theoretical Study of AlnC5-/0 (n = 1-5) clusters: Structural Evolution, Relative Stability of Star-Like Cluster, and Planar Tetracoordinate Carbon Structure

2021 ◽  
Author(s):  
Chao-Jiang Zhang ◽  
Peng Wang ◽  
Xi-Ling Xu ◽  
Hong-Guang Xu ◽  
Weijun Zheng
Keyword(s):  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Relative Stability ◽  
Theoretical Study ◽  
Structural Evolution ◽  
Carbon Structure ◽  
Anion Photoelectron Spectroscopy

The AlnC5- (n = 1-5) clusters were detected in the gas-phase and were investigated by mass-selected anion photoelectron spectroscopy. The structures of AlnC5-/0 (n = 1-5) were explored by theoretical...

scholarly journals UV-A light-assisted gas-phase formic acid decomposition on photo-thermo Ru/TiO2 catalyst

2021 ◽  
Author(s):  
Javier Ivanez ◽  
Patricia Garcia-Munoz ◽  
Agnieszka M. Ruppert ◽  
Nicolas Keller
Keyword(s):  
Formic Acid ◽  
Gas Phase ◽  
Acid Decomposition ◽  
Tio2 Catalyst ◽  
Formic Acid Decomposition

Theoretical study on adsorption and reaction of polymeric formic acid on the Cu(111) surface

2021 ◽  
Vol 5 (7) ◽  
Author(s):  
Septia Eka Marsha Putra ◽  
Fahdzi Muttaqien ◽  
Yuji Hamamoto ◽  
Kouji Inagaki ◽  
Akitoshi Shiotari ◽  
...  
Keyword(s):  
Formic Acid ◽  
Theoretical Study

scholarly journals Prebiotic Route to Thymine from Formamide—A Combined Experimental–Theoretical Study

Molecules ◽  
2021 ◽  
Vol 26 (8) ◽  
pp. 2248
Author(s):  
Lukáš Petera ◽  
Klaudia Mrazikova ◽  
Lukas Nejdl ◽  
Kristyna Zemankova ◽  
Marketa Vaculovicova ◽  
...  
Keyword(s):  
Formic Acid ◽  
Quantum Chemical ◽  
Prebiotic Chemistry ◽  
Theoretical Study ◽  
Reaction Pathway ◽  
Hydrolysis Product ◽  
Current Paper ◽  
Reaction Conditions ◽  
Chemical Modeling ◽  
Chemistry Research

Synthesis of RNA nucleobases from formamide is one of the recurring topics of prebiotic chemistry research. Earlier reports suggest that thymine, the substitute for uracil in DNA, may also be synthesized from formamide in the presence of catalysts enabling conversion of formamide to formaldehyde. In the current paper, we show that to a lesser extent conversion of uracil to thymine may occur even in the absence of catalysts. This is enabled by the presence of formic acid in the reaction mixture that forms as the hydrolysis product of formamide. Under the reaction conditions of our study, the disproportionation of formic acid may produce formaldehyde that hydroxymethylates uracil in the first step of the conversion process. The experiments are supplemented by quantum chemical modeling of the reaction pathway, supporting the plausibility of the mechanism suggested by Saladino and coworkers.

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