Rational Design of a Low-Dimensional and Metal-free Heterostructure for Efficient Water Oxidation: DFT and Experimental Studies.
Langmuir
; 38(41): 12562-12569, 2022 Oct 18.
Article
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| MEDLINE
| ID: mdl-36191260
ABSTRACT
A nitrogen-doped fullerene dimer is synthesized and compounded with multi-walled carbon nanotubes (MWCNTs) to construct a low-dimensional and metal-free 0D-1D heterostructure for electrocatalytic water oxidation. The (C59N)2/MWCNTs heterostructure exhibits a highly efficient performance, as verified by both first-principles density functional theory and experimental studies. The *O â *OOH process is confirmed as the rate-determining step of water oxidation. The negatively charged N-doping leads to electronic redistribution and intermolecular charge transfer and thus reduces the uphill free energies of intermediates on the (C59N)2/MWCNTs interface. Therefore, the (C59N)2/MWCNTs heterostructure has great potential to emit light and heat in metal-free-based electrocatalytic water oxidation.
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MEDLINE
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En
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Langmuir
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QUIMICA
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2022
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Article