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• W4309635648 abstract "• In-situ S-doped Co@NC catalysts decrease the limitation of graphene-like layer and promote the electron transfer from metal core into graphene-like shell. • The introduction of sulphur into NC graphene surface (Co@S-NC) accelerates the reaction rate with an apparent activation energy of 42.29 kJ·mol -1 for hydrogenation of nitroarenes. • DFT calculation indicates that Co@S-NC possesses the lowest the adsorption energy on nitroarenes. • CoN 3 S 1 is an active site for the hydrogenation reaction and has a lower energy barrier 1.03 eV. It is extremely ideal but also a challenge to develop stable and effective hydrogenation catalysts with high activity for the product of value-added fine chemicals. Herein, we report a in situ S-doped NC graphene-like shell encapsulated cobalt nanoparticles catalyst (Co@S-NC) for the hydrogenation of nitroarenes. The introduction of sulphur into NC graphene-like shell surface enhances the electron disturbance and promotes the electron transfer interior metal into external graphene-like shell, accompanying with triggering hydrogenation reaction. For Co@S-NC catalyst, the unusual coordination environment between Co NPs metal and NC graphene-like shell decreases limitation of the graphene-like layer and possesses an eminent catalytic activity and reusability. The Density functional theory (DFT) calculations indicate that CoN 3 S 1 within Co@S-NC, the center of S-doped NC graphene-like shell encapsulated cobalt nanoparticles, is an active site for the hydrogenation reaction and has a lower energy barrier 1.03 eV for the rate-determining step than CoN 4 of Co@S-NC catalyst. These researches verify that the Co@S-NC, excellent graphitic carbon encapsulation material, manifests a wide application for increasing the catalytic activity of graphene-like shell embedded catalyst." @default.
• W4309635648 created "2022-11-28" @default.
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• W4309635648 date "2023-02-01" @default.
• W4309635648 modified "2023-10-15" @default.
• W4309635648 title "In situ S-doped Co@NC catalyst for efficient and selective catalytic hydrogenation of nitroarenes" @default.
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• W4309635648 doi "https://doi.org/10.1016/j.apsusc.2022.155722" @default.
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