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Development of novel van der Waals (vdW) heterostructure is of great interest and significant to improve the performance of photovoltaic, photocatalytic and optoelectronic devices. In this work, the C2N/β-Sb vdW heterostructure has been investigated by the first-principles calculations. It is found that the pristine C2N/β-Sb vdW heterostructure is a type-ΙΙ heterostructure with a direct band gap of...
Metal-free catalysts have attracted more attention due to their highly active in catalytic oxidation reactions. The outstanding stability and catalytic activity of a single-atom Si incorporated N4 centers in graphene (Si-GN4) are investigated using first-principles calculations. It is found that the Si-GN4 configuration can be stable at high temperature, the positively charged Si dopant as the active...
Using first-principles calculation, the potential of the very recently synthesized graphene-like C2N monolayers as the single-atom catalyst (SAC) substrates for the 3d transition metal (TM) (Sc to Zn) has been studied. The calculated energies indicate that the early 3d TM (i.e. Sc, Ti, V, Cr, and Mn) embedded C2N monolayers are the very promising SACs, because these TM single atoms can be strongly...
The stable configuration, electronic structure, magnetic property and catalytic activity of single-atom non-noble-metal (NNM) catalysts on graphene are investigated using the first-principles method. In contrast to the pristine graphene, a vacancy defect in graphene strongly stabilises the NNM adatom and makes it more positively charged. The charging leads to the CO adsorption unfavourable, while...
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