Rational Design of Heterostructured Ru Cluster‐Based Catalyst for pH Universal Hydrogen Evolution Reaction and High‐Performance Zn‐H2O Battery

• Published in: Advanced functional materials 2024-01, Vol.34 (5), p.n/a
• Main Authors: Tang, Ranran, Yang, Yu, Zhou, Yitong, Yu, Xin‐Yao
• Format: Article
• Language: English
• Subjects: Clusters; DFT calculations; Electrons; Hydrogen; hydrogen evolution reaction; Hydrogen evolution reactions; Mathematical analysis; Metal foils; Mo2C; Ru clusters; Ruthenium; Seawater; Work functions; Zn‐H2O batteries
• ISSN: 1616-301X; 1616-3028
• DOI: 10.1002/adfm.202301925

Ruthenium (Ru) is an ideal substitute to commercial Pt/C for hydrogen evolution reaction (HER). Reducing the size of Ru to clusters can greatly increase the utilization of atoms, however, over‐strong RuH binding will be brought about. Additionally, the water dissociation ability of Ru clusters is unfavorable, leading to unsatisfactory activity in alkaline and neutral HER. Herein, a rational and versatile design strategy is proposed by exploring supports with both high work function and facilitated water dissociation ability to boost the pH‐universal HER activity of Ru clusters. As exemplified by Mo2C, density functional calculations verify that the introduction of Mo2C support can optimize the hydrogen adsorption energy and promote the kinetics of water dissociation. Guided by theoretical calculations, heterostructured Mo2C nanoparticles‐Ru clusters anchored carbon spheres (Mo2C‐Ru/C) are designed and prepared. A low overpotential of 22 mV at 10 mA cm−2 and a small Tafel slope of 25 mV dec−1 in alkaline solution is demonstrated by Mo2C‐Ru/C. The Mo2C‐Ru/C also exhibits excellent activity in alkaline seawater, acidic, and neutral solutions. When assembling Mo2C‐Ru/C with Zn foil to construct an alkaline‐acid Zn‐H2O battery, the as‐fabricated battery presents high discharge power density and excellent stability for simultaneous generation of electricity and hydrogen (H2). A rational and versatile design strategy is proposed by exploring supports with both high work function and facilitated water dissociation ability to boost the pH‐universal hydrogen evolution reaction (HER) activity of Ru clusters. Taking Mo2C as a typical model, theoretical calculations and experimental results verify that the introduction of Mo2C support can greatly improve the HER activity of Ru cluster.