Potential of Transition Metal Atoms Embedded in Buckled Monolayer g-C3N4 as Single-Atom Catalysts

Shu-Long Li, Xiang Kan, Hui Yin, Li-Yong Gan, Udo Schwingenschlögl, Yong Zhao

Research output: Contribution to journalArticlepeer-review

77 Scopus citations


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.
Original languageEnglish (US)
Pages (from-to)30069-30077
Number of pages9
JournalPhys. Chem. Chem. Phys.
Issue number44
StatePublished - 2017

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: This work was supported by the National Natural Science Foundation of China (NSFC, Grant No.11504303) and the Graduate Innovative Experimental Practice Project of SWJTU (Grant No.YC201511102). We thank the National Supercomputing Center in Guangzhou for computational resources (Tianhe II supercomputer) and technical support. The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at KAUST.


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