Journal
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Volume 48, Issue 2, Pages 566-575Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijhydene.2022.09.203
Keywords
Metal-doped graphene; Formic acid decomposition; DFT; Carboxyl mechanism; Thermodynamics; Kinetics
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The carboxyl mechanism of formic acid decomposition on graphene nanosheets decorated with single metal atoms was investigated using DFT computations. The thermodynamic results showed that gas-phase adsorption was more favorable than solution-phase adsorption on all metal-doped graphene surfaces, with Mn-doped graphene being the most suitable. CO adsorption was favored on Mn-doped graphene with the highest adsorption energy. Kinetic studies revealed that the rate-determining step of formic acid decomposition was C-H bond activation for both gas and solution phases, with Mn-doped graphene showing the lowest activation energy.
The carboxyl mechanism of formic acid decomposition was investigated on the graphene nanosheet decorated with 8 single metal atoms from the thermodynamics and kinetics point of view using DFT computations. The thermodynamic results showed that for all metal-doped graphene surfaces, the adsorption of studied entities in the gas phase was more favorable compared to the solution phase. The Mn-doped graphene surface was more suitable for the adsorption of studied entities than the other surfaces. Adsorption of CO as a poisoning entity was also more favored on Mn-doped graphene with the highest adsorption energy of-47.56 kJ/mol while the Pd and Co samples were less poisoned with CO intermediate. Our kinetic studies demonstrated that the C-H bond activation was the rate-determining step of formic acid decomposition for all of the examined systems in the gas and solution phases. Additionally, formic acid decomposition was kinetically more suitable on the Mn-doped graphene nanosheet with the lowest activation energy of 73.19 kJ/mol.(c) 2022 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
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