Issue 36, 2022

The remarkable performance of a single iridium atom supported on hematite for methane activation: a density functional theory study

Abstract

Methane is the major component of natural gas, and it significantly contributes to global warming. In this study, we investigated methane activation on the α-Fe2O3(110) surface and M/α-Fe2O3(110) surfaces (M = Ag, Ir, Cu, or Co) using the density-functional theory (DFT) + U method. Our study shows that the Ir/α-Fe2O3(110) surface is a more effective catalyst for C–H bond activation than other catalyst surfaces. We have applied electron density difference (EDD), density of states (DOS), and Bader charge calculations to confirm the cooperative CH⋯O and agostic interactions between CH4 and the Ir/α-Fe2O3(110) surface. To further modify the reactivity of the Ir/α-Fe2O3(110) surface towards methane activation, we conducted a study of the effect of oxygen vacancy (OV) on C–H activation and CH4 dehydrogenation. In the comparison of pristine α-Fe2O3(110), Ir/α-Fe2O3(110), and Ir/α-Fe2O3(110)–OV surfaces, the Ir/α-Fe2O3(110)–OV surface is the best in terms of CH4 adsorption energy and C–H bond elongation, whereas the Ir/α-Fe2O3(110) surface catalyst has the lowest C–H bond activation barrier for the CH4 molecule. The calculations indicate that the Ir/α-Fe2O3(110)–OV surface could be a candidate catalyst for CH4 dehydrogenation reactions.

Graphical abstract: The remarkable performance of a single iridium atom supported on hematite for methane activation: a density functional theory study

Supplementary files

Article information

Article type
Paper
Submitted
10 Jun 2022
Accepted
13 Aug 2022
First published
22 Aug 2022
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2022,12, 23736-23746

The remarkable performance of a single iridium atom supported on hematite for methane activation: a density functional theory study

K. W. Yizengaw, T. A. Abay, D. W. Ayele and J. Jiang, RSC Adv., 2022, 12, 23736 DOI: 10.1039/D2RA03585E

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