Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 19, Issue 44, Pages 30069-30077Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7cp05195f
Keywords
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Funding
- National Natural Science Foundation of China (NSFC) [11504303]
- SWJTU [YC201511102]
- King Abdullah University of Science and Technology
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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.
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