The Mechanism of Oxidation of Formic Acid in Acidic Solutions on Boron‐Doped Diamond Electrodes: A Quantum Chemical Study

An important environmental problem related to the use of fossil fuels is the formation of soot during combustion. Mechanisms of soot oxidation, which alleviates its emission into the environment, are not fully understood. The reaction of O with a radical C15H9 may play an important role in combustion. In this article, the C15H9 molecule was chosen as a model of soot surface. The paper discusses various pathways resulting from the C15H9 + O reaction. Relative energies, frequencies and optimal geometries of the reactants, products, intermediates and transition states of the C15H9 + O reaction have been calculated using the quantum-chemical Gaussian and Molpro program packages. The reaction pathways leading to carbon monoxide CO elimination have been found and dscussed.

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Separating kinetics and mass transfer in formic acid and formate oxidation on boron doped diamond electrodes

Journal of Electroanalytical Chemistry ◽

10.1016/j.jelechem.2020.114721 ◽

2020 ◽

Vol 876 ◽

pp. 114721

Author(s):

Anke Arts ◽

Matheus T. de Groot ◽

John van der Schaaf

Keyword(s):

Mass Transfer ◽

Formic Acid ◽

Diamond Electrodes ◽

Boron Doped Diamond ◽

Formate Oxidation ◽

Boron Doped

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Improving the CO2 electrochemical reduction to formic acid using iridium-oxide-modified boron-doped diamond electrodes

Diamond and Related Materials ◽

10.1016/j.diamond.2020.107874 ◽

2020 ◽

Vol 106 ◽

pp. 107874 ◽

Cited By ~ 3

Author(s):

Prastika K. Jiwanti ◽

Andi M. Ichzan ◽

Respati K.P. Dewandaru ◽

Shafrizal R. Atriardi ◽

Yasuaki Einaga ◽

...

Keyword(s):

Formic Acid ◽

Electrochemical Reduction ◽

Iridium Oxide ◽

Diamond Electrodes ◽

Boron Doped Diamond ◽

Boron Doped

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An ab initio quantum chemical study of the formaldimine-water-formic acid system

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(88)80450-0 ◽

1988 ◽

Vol 166 ◽

pp. 283-288 ◽

Cited By ~ 1

Author(s):

I.I. Badilescu ◽

C. Sandorfy ◽

C. Mijoule

Keyword(s):

Formic Acid ◽

Ab Initio ◽

Quantum Chemical ◽

Quantum Chemical Study ◽

Chemical Study ◽

Acid System

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A quantum-chemical study of dehydration of ortho forms of formaldehyde and formic acid

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19861819 ◽

1986 ◽

Vol 51 (9) ◽

pp. 1819-1833 ◽

Cited By ~ 5

Author(s):

Jaroslav Leška ◽

Eugen Németh ◽

Dušan Loos

Keyword(s):

Oxygen Atom ◽

Water Molecule ◽

Formic Acid ◽

Gas Phase ◽

Quantum Chemical ◽

Quantum Chemical Study ◽

Chemical Study ◽

Reaction Paths ◽

Full Optimization ◽

Acid Catalyzed

Gas-phase dehydration of methanediol (I) and methanetriol (II) has been studied by the MINDO/3 method with full optimization of the reaction paths. The intramolecular dehydration goes via high barriers (I 257.4, II 193.3 kJ mol-1). The acid-catalyzed dehydration involving protonation at oxygen atom of I goes via a considerably lower barrier (63.3 kJ mol-1), whereas protonation at oxygen atom of II results in practically spontaneous dehydration (0.4 kJ mol-1), which is the reason for the formic acid not being hydrated in water. Deprotonation of the protonated formaldehyde (II) and protonated formic acid (IV) is connected with high barriers (429.1 and 523.0 kJ mol-1, resp.). The deprotonation by a water molecule added to III and IV involves substantially lower barriers (53.9 and 96.3 kJ mol-1, resp.).

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