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Updated: Aug 26, 2025
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Rational Design of a Low-Dimensional and Metal-free Heterostructure for Efficient Water Oxidation: DFT and
Shuai Wang1, Rui Zhao1, Tian Zheng2
1School of Materials and Energy, University of Electronic Science and Technology of China, Chengdu610054, PR China.
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 → *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.
