Activation of CO2 and CH4 on MgO surfaces: mechanistic insights from first-principles theory-Reference-Cited by-同舟云学术

Activation of CO2 and CH4 on MgO surfaces: mechanistic insights from first-principles theory

Published:2022 Issue:3 Volume:24 Page:1415-1423
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Manae Meghna A.¹^ORCID,Dheer Lakshay¹^ORCID,Rai Sandhya²,Shetty Sharan²,Waghmare Umesh V.¹

Affiliation:

1. Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bangalore 560064, India

2. Shell India Markets Pvt. Ltd, Mahadeva Kodigehalli, Bengaluru, Karnataka 562149, India

Abstract

Using DFT calculations, we propose O-terminated (111) surface of MgO as a suitable catalyst for Oxidative Coupling of Methane as it cleaves 3 C—H bonds in CH4, and interacts weakly with CO2, a byproduct, thus avoiding poisoning via MgCO3 formation.

Funder

Shell Global Solutions International

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D1CP04152E

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