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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 to explore 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 SACs of M/MgO and M/Fs-defected MgO (M = Cu, Ag, Au, Ni, Pd, 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-defected 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 theoretical basis for designing new SACs for reactions other than CO oxidation.

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Publication details

The article was received on 10 Mar 2017, accepted on 01 Oct 2017 and first published on 06 Oct 2017


Article type: Paper
DOI: 10.1039/C7CY00464H
Citation: Catal. Sci. Technol., 2017, Accepted Manuscript
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    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, Accepted Manuscript , DOI: 10.1039/C7CY00464H

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