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Updated: May 16, 2026

Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production
Published on: December 6, 2021
Dual-fullerene-confined single transition metal atoms as high-efficiency catalysts for hydrogen evolution reaction
Jingying Wei1,2, Mingyang Shi2, Kunyang Cheng2
1College of Physics, Sichuan University, Chengdu 610064, China. dujg@scu.edu.cn.
Abstract:
The hydrogen evolution reaction (HER) is crucial to the production of green hydrogen via water electrolysis. Recent experimental work has shown that platinum atoms confined within two C60 molecules, forming Pt@(C60)2, exhibit exceptional HER activity. To systematically explore this class of single-atom catalysts, density functional theory (DFT) calculations were employed to screen 26 transition metal (TM) centers anchored by dual-fullerene C60 cages. Gibbs free energy calculations revealed that single-atom catalysts including Sc@(C60)2, Ti@(C60)2, Fe@(C60)2, Co@(C60)2, Y@(C60)2, Zr@(C60)2, and Ta@(C60)2 demonstrate outstanding catalytic performance. Interaction characteristics between metals and substrates, as well as between metals and adsorbed hydrogen atoms were further elucidated through electronic-structure analyses including the partial density of states (PDOS), charge density difference (CDD), and crystal orbital Hamilton population (COHP). This study also reveals that H2O adsorption and dissociation is exothermic for most species, which holds an advantage in the water activation stage for alkaline HER. The reaction pathway for H2 production over TM@(C60)2 is identified as the Tafel pathway, owing to its lower energy barriers compared with the Heyrovsky pathway. This work confirms that the dual-fullerene C60 functions as both an effective support for single-atom TMs and a promoter of high HER activity, providing a theoretical basis for designing novel fullerene-based single-atom catalysts, and expands the role of zero-dimensional carbon materials in energy applications.
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