Theoretical Study of the Adsorption/Dissociation Reactions of Formic Acid on the α-Al2O3(0001) Surface

2014 ◽  
Vol 118 (36) ◽  
pp. 20889-20898 ◽  
Author(s):  
Min Ruan ◽  
Hua Hou ◽  
Wen Li ◽  
Baoshan Wang
Keyword(s):  
Formic Acid ◽  
Theoretical Study ◽  
Α Al2o3

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.

Theoretical study of solvent effects on the decomposition of formic acid over a Co(111) surface

2017 ◽  
Vol 42 (39) ◽  
pp. 24726-24736 ◽  
Author(s):  
Xinbao Li ◽  
Yingying Zhu ◽  
Geng Chen ◽  
Guohua Yang ◽  
Zan Wu ◽  
...  
Keyword(s):  
Formic Acid ◽  
Solvent Effects ◽  
Theoretical Study

scholarly journals Heterogeneous chemistry of monocarboxylic acids on α-Al<sub>2</sub>O<sub>3</sub> at ambient condition

2010 ◽  
Vol 10 (2) ◽  
pp. 3937-3974 ◽  
Author(s):  
S. R. Tong ◽  
L. Y. Wu ◽  
M. F. Ge ◽  
W. G. Wang ◽  
Z. F. Pu
Keyword(s):  
Acetic Acid ◽  
Formic Acid ◽  
Carboxylic Acids ◽  
Propionic Acid ◽  
Ambient Condition ◽  
Heterogeneous Reactions ◽  
Dust Particles ◽  
Monocarboxylic Acids ◽  
Al2o3 Particles ◽  
Α Al2o3

Abstract. A study of the atmospheric heterogeneous reactions of formic acid, acetic acid, and propionic acid on dust particles (α-Al2O3) was performed at ambient condition by using a diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) reactor. From the analysis of the spectral features, observations of carboxylates formation provide strong evidence for an efficient reactive uptake process. Comparison of the calculated and experimental vibrational frequencies of adsorbed carboxylates establishes the bridging coordinated structures on the surface. The uptake coefficients of formic acid, acetic acid, and propionic acid on α-Al2O3 particles are (2.07±0.26)×10−3, (5.00±0.69)×10−3, and (3.04±0.63)×10−3, respectively (using geometric area). Besides, the effect of various relative humid (RH) on this heterogeneous reactions was studied. The uptake coefficients of monocarboxylic acids on α-Al2O3 particles increase initially (RH<20%) and then decrease with the increased RH (RH>20%) which was due to the effect of water on carboxylic acids solvation, particles surface hydroxylation, and competition on reactive site. On the basis of the results of experimental simulation, the mechanism of heterogeneous reaction of dust with carboxylic acids at ambient condition was discussed. The loss of atmospheric monocarboxylic acids due to reactive uptake on available mineral dust particles can be competitive with homogeneous loss pathways, especially in dusty urban and desertified environments.

A semiempirical theoretical study of Ni/α-Al2O3 and NiSn/α-Al2O3 catalysts for CH4 reforming

2003 ◽  
Vol 202 (1-2) ◽  
pp. 197-213 ◽  
Author(s):  
Marı́a Luján Ferreira ◽  
Nora N. Nichio ◽  
Osmar A. Ferretti
Keyword(s):  
Theoretical Study ◽  
Α Al2o3 ◽  
Ch4 Reforming

scholarly journals Theoretical kinetic study of the formic acid catalyzed Criegee intermediate isomerization: multistructural anharmonicity and atmospheric implications

2018 ◽  
Vol 20 (16) ◽  
pp. 10806-10814 ◽  
Author(s):  
M. Monge-Palacios ◽  
Matti P. Rissanen ◽  
Zhandong Wang ◽  
S. Mani Sarathy
Keyword(s):  
Carbon Atom ◽  
Formic Acid ◽  
Kinetic Study ◽  
Theoretical Study ◽  
Isomerization Reaction ◽  
Hydrogen Shift ◽  
Acid Catalyzed ◽  
Double Hydrogen

We performed a theoretical study on the double hydrogen shift isomerization reaction of a six carbon atom Criegee intermediate (C6-CI), catalyzed by formic acid (HCOOH), to produce vinylhydroperoxide (VHP), C6-CI + HCOOH → VHP + HCOOH.

Theoretical study of CO2 hydrogenation into formic acid on Lewis acid zeolites

2018 ◽  
Vol 20 (39) ◽  
pp. 25179-25185 ◽  
Author(s):  
Worawaran Thongnuam ◽  
Thana Maihom ◽  
Saowapak Choomwattana ◽  
Yuwanda Injongkol ◽  
Bundet Boekfa ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Formic Acid ◽  
Density Functional ◽  
Theoretical Study ◽  
Co2 Hydrogenation ◽  
Functional Theory ◽  
Acid Zeolites ◽  
Acidic Zeolites ◽  
Hydrogenation Of Carbon Dioxide

The hydrogenation of carbon dioxide (CO2) to formic acid over Lewis acidic zeolites as catalyst has been investigated by means of density functional theory (DFT) with the M06-L functional.

scholarly journals Theoretical study of the X-ray absorption spectra of small formic acid clusters

2006 ◽  
Vol 419 (4-6) ◽  
pp. 501-505 ◽  
Author(s):  
Osamu Takahashi ◽  
Saiko Yamanouchi ◽  
Keisuke Yamamoto ◽  
Kiyohiko Tabayashi
Keyword(s):  
Formic Acid ◽  
Absorption Spectra ◽  
Theoretical Study ◽  
X Ray ◽  
X Ray Absorption
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