Jump to main content
Jump to site search
SCHEDULED MAINTENANCE Close the message box

Maintenance work is planned for Monday 16 August 2021 from 07:00 to 23:59 (BST).

Website performance may be temporarily affected and you may not be able to access some PDFs or images. If this does happen, refreshing your web browser should resolve the issue. We apologise for any inconvenience this might cause and thank you for your patience.


Issue 3, 2021

Single transition metal anchored C9N4 sheets as an efficient catalyst for CO oxidation: a first-principles study

Author affiliations

Abstract

Single-atom catalysts (SACs) often exhibit superb catalytic activity due to their high atom utilization. By comparing the adsorption energies of O2 and CO adsorbed on TM@C9N4, we expect that Co and Ni anchored at the cavity of C9N4 exhibit a higher catalytic activity for CO oxidation. For the entire reaction, the Eley–Rideal, New Eley–Rideal, Ter-molecular Eley–Rideal and Langmuir–Hinshelwood mechanisms are all taken into account. Depending on the reaction mechanisms, the catalysts Co@C9N4 and Ni@C9N4 show excellent activity, with a kinetic energy barrier ranging from 0.19 eV to 0.54 eV for the former, while the corresponding energy barrier is 0.26 eV to 0.44 eV for the latter. The superior stability and activity of Co/Ni@C9N4 can efficiently oxidize the large amounts of CO caused by inadequate combustion of coal and natural gas resources.

Graphical abstract: Single transition metal anchored C9N4 sheets as an efficient catalyst for CO oxidation: a first-principles study

Supplementary files

Article information


Submitted
09 Oct 2020
Accepted
16 Nov 2020
First published
23 Dec 2020

Phys. Chem. Chem. Phys., 2021,23, 1868-1873
Article type
Paper

Single transition metal anchored C9N4 sheets as an efficient catalyst for CO oxidation: a first-principles study

J. Huang, C. Zhou, Z. Chu, X. Liu and X. Duan, Phys. Chem. Chem. Phys., 2021, 23, 1868 DOI: 10.1039/D0CP05306F

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.


Social activity

Search articles by author

Spotlight

Advertisements