Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 12, Issue 15, Pages 3740-3748Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.1c00238
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Funding
- Natural Science Foundation of China [52073075]
- Shenzhen Science and Technology Program [KQTD20170809110344233]
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This study introduces a new topological semimetal compound VAl3 as an electrocatalyst for the hydrogen evolution reaction (HER) and successfully synthesizes the material. Through density functional theory calculations and experimental validation, the nickel-doped V0.75Ni0.25Al3 alloy exhibits superior electrocatalytic performance.
Topological materials with robust topological surface states appear to be well-suited as electrochemical catalysts. However, few studies have been published on the development of non-noble metal topological catalysts, most likely because the topological properties tend to be attributed to the s and p orbital electrons, while transition-metal catalysis mainly involves d orbital electrons. Herein, we proposed a topological semimetallic (TSM) compound, VAl3, with a surface state consisting mainly of d orbital electrons, as an electrocatalyst for the hydrogen evolution reaction (HER). Density functional theory (DFT) calculations showed that the surface state electrons enhanced the adsorption of H atoms. Moreover, the transfer of surface state electrons between the surface and adsorbed H atoms was optimized through nickel doping. We experimentally prepared single-crystals VAl3 and V0.75Ni0.25Al3 alloys. Electrochemical analysis showed that not only did V0.75Ni0.25Al3 outperform VAl3 but also it was among the best non-noble metal topological HER electrocatalysts currently available.
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