Potential of Transition Metal Atoms Embedded in Buckled Monolayer g-C3N4 as Single-Atom Catalysts
KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Permanent link to this recordhttp://hdl.handle.net/10754/626100
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AbstractWe 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.
CitationLi S-L, Kan X, Yin H, Gan L-Y, Schwingenschlogl U, et al. (2017) Potential of Transition Metal Atoms Embedded in Buckled Monolayer g-C3N4 as Single-Atom Catalysts. Phys Chem Chem Phys. Available: http://dx.doi.org/10.1039/c7cp05195f.
SponsorsThis 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.
PublisherRoyal Society of Chemistry (RSC)