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Issue 44, 2017
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Potential of transition metal atoms embedded in buckled monolayer g-C3N4 as single-atom catalysts

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Abstract

We use first-principles calculations to systematically explore the potential of transition metal atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Ir, Pt, and Au) embedded in buckled monolayer g-C3N4 as single-atom catalysts. We show that clustering of Sc and Ti on g-C3N4 is thermodynamically impeded and that V, Cr, Mn, and Cu are much less susceptible to clustering than the other TM atoms under investigation. Strong bonding of the transition metal atoms in the cavities of g-C3N4 and high diffusion barriers together are responsible for single-atom fixation. Analysis of the CO oxidation process indicates that embedding of Cr and Mn in g-C3N4 gives rise to promising single-atom catalysts at low temperature.

Graphical abstract: Potential of transition metal atoms embedded in buckled monolayer g-C3N4 as single-atom catalysts

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Publication details

The article was received on 01 Aug 2017, accepted on 27 Oct 2017 and first published on 27 Oct 2017


Article type: Paper
DOI: 10.1039/C7CP05195F
Citation: Phys. Chem. Chem. Phys., 2017,19, 30069-30077
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    Potential of transition metal atoms embedded in buckled monolayer g-C3N4 as single-atom catalysts

    S. Li, H. Yin, X. Kan, L. Gan, U. Schwingenschlögl and Y. Zhao, Phys. Chem. Chem. Phys., 2017, 19, 30069
    DOI: 10.1039/C7CP05195F

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