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Updated: Sep 9, 2025
Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
Published on: July 19, 2019
d-p Orbital Hybridization of Ternary Transition Metal Toward High-Performance Proton Storage
Wei Tu1, Ke Mao1, Ying Huang2
1State Key Laboratory of Material Processing and Die & Mould Technology, School of Materials Science and Engineering, Huazhong University of Science and Technology, Luoyu Road 1037, Wuhan, 430074, China.
None:
Electrochemical proton storage offers grid-scale energy storage system with long lifespan, great safety, and eco-friendliness. However, preparing proton storage materials with balanced conductivity, activity, and stability remains challenging due to suboptimal structure design. Herein, we report atomic-level engineering of d-p orbital hybridization strategy to regulate transition metal (V/Fe) d-band centers. Vanadium hexacyanoferrate (VHCF)/RuOx quantum dots (RuOxQDs) heterostructure (VHCF-RuOxQDs) was synthesized via in situ co-precipitation. The d-p hybridization of Ru's 4d orbital with VHCF's C≡N 2p orbital (cyano) induces π-backdonation and creates "electronic highways" for regulating the d-electrons of V/Fe, shifting their d-band centers to achieve continuous multi-electron transfer. Moreover, optimizing the d-electron structure reduces the V5+ ratio and thus decreases vanadium dissolution during cycling. The VHCF-RuOxQDs cathode delivers a large capacity of 162 mAh g-1 at 1 A g-1, excellent rate capability (127 mAh g-1 at 40 A g-1), and ultralong stability over 10 000 cycles. When paired with MoO3-MXene anode, the asymmetric full device achieves a high energy density of 53 Wh kg-1 at 1.3 kW kg-1. The atomic-level orbital hybridization regulation of d-electron structure provides a new direction for high-performance proton storage.
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