Issue 24, 2017

Identification of activity trends for CO oxidation on supported transition-metal single-atom catalysts

Abstract

Single-atom catalysts (SACs) can have high selectivity while maximizing the efficient utilization of metal atoms and are very promising for applications in catalysis. However, the design and development of SACs cannot be effectively achieved, as little theoretical effort has been directed towards exploring the activity trends for reactions on SACs. In this work, we find that there is a Brønsted–Evans–Polanyi (BEP) linear correlation between the adsorption energies of CO and O2 and transition state energies for CO oxidation on various M/MgO and M/Fs-defect MgO SACs (M = Cu, Ag, Au, Ni, Pd, and Pt) via density functional theory (DFT) calculations. Based on the contour plot of Sabatier activity from the BEP relationships and microkinetic model, we have identified the activity trends for CO oxidation on these SACs by using the adsorption energies of CO and O2 as the activity descriptors. The theoretical calculations indicate that Ag/MgO and Ag/Fs-defect MgO exhibit better catalytic performance than the other SACs. Our results provide a general picture of the identification of the activity trends for CO oxidation on MgO-supported SACs in terms of the adsorption energies of the reactants. This approach may also lay a theoretical basis for designing new SACs for reactions other than CO oxidation.

Graphical abstract: Identification of activity trends for CO oxidation on supported transition-metal single-atom catalysts

Supplementary files

Article information

Article type
Paper
Submitted
10 3 2017
Accepted
01 10 2017
First published
06 10 2017

Catal. Sci. Technol., 2017,7, 5860-5871

Identification of activity trends for CO oxidation on supported transition-metal single-atom catalysts

H. Xu, C. Xu, D. Cheng and J. Li, Catal. Sci. Technol., 2017, 7, 5860 DOI: 10.1039/C7CY00464H

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

Spotlight

Advertisements