Dehydrogenation and dehydration of formic acid over orthorhombic molybdenum carbide

Agrawal, Kushagra, Roldan, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Kishore, Nanda and Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X 2022. Dehydrogenation and dehydration of formic acid over orthorhombic molybdenum carbide. Catalysis Today 384-6 , pp. 197-208. 10.1016/j.cattod.2021.04.011

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Abstract

The dehydrogenation and dehydration of formic acid is investigated on the β-Mo2C (100) catalyst surface using time independent density functional theory. The energetics of the two mechanisms are calculated, and the thermochemistry and kinetics are discussed using the transition state theory. Subsequently, microkinetic modelling of the system is conducted, considering the batch reactor model. The potential energy landscape of the reaction shows a thermodynamically favourable cleavage of Hsingle bondCOOH to form CO; however, the kinetics show that the dehydrogenation mechanism is faster and CO2 is continuously formed. The effect of HCOOH adsorption on the surface is also analysed, in a temperature-programmed desorption, with the conversion proceeding at under 350 K and desorption of CO2 is observed with a selectivity of about 100 %, in line with the experimental reports.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Advanced Research Computing @ Cardiff (ARCCA) Cardiff Catalysis Institute (CCI) Chemistry
Additional Information:	This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
Publisher:	Elsevier
ISSN:	0920-5861
Funders:	MRC, EPSRC
Date of First Compliant Deposit:	6 May 2021
Date of Acceptance:	14 April 2021
Last Modified:	02 Aug 2024 13:07
URI:	https://orca.cardiff.ac.uk/id/eprint/140977

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