Issue 19, 2022

Role of magnetization on catalytic pathways of non-oxidative methane activation on neutral iron carbide clusters

Abstract

Methane has emerged as a promising fuel due to its abundance and clean combustion properties. It is also a raw material for various value-added chemicals. However, the conversion of methane to other chemicals such as olefins, aromatics, and hydrocarbons is a difficult task. In recent years, ionic iron carbide clusters have been explored as potential catalysts for efficient direct methane conversion. Herein, we have investigated the gas-phase methane conversion process on various neutral iron carbide clusters with different Fe:C ratios using density functional theory. Reaction pathways were studied on mononuclear and trinuclear iron carbide clusters in the three lowest energy spin multiplicity channels. Three descriptors ā€“ methane binding energy, the effective energy barrier for Cā€“H bond activation, and the effective energy required for methyl radical evolution ā€“ were chosen to identify the best catalyst among the clusters considered. Isomers of Fe3C6 (Fe3C6-iso) and Fe3C9 (Fe3C9-iso) are recognized as being the most promising catalysts among all the clusters considered here because they require the least methyl radical evolution energy, a step that is crucial in methane conversion to higher hydrocarbon but also requires the most energy.

Graphical abstract: Role of magnetization on catalytic pathways of non-oxidative methane activation on neutral iron carbide clusters

Supplementary files

Article information

Article type
Paper
Submitted
17 Dec 2021
Accepted
24 Apr 2022
First published
25 Apr 2022

Phys. Chem. Chem. Phys., 2022,24, 11668-11679

Role of magnetization on catalytic pathways of non-oxidative methane activation on neutral iron carbide clusters

M. Kumar, M. A. Dar, A. Katiyar, R. Agrawal, P. M. Shenai and V. Srinivasan, Phys. Chem. Chem. Phys., 2022, 24, 11668 DOI: 10.1039/D1CP05769C

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