期刊
ADVANCED ENERGY MATERIALS
卷 12, 期 9, 页码 -出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/aenm.202103301
关键词
d-d orbital coupling; hydrogen adsorption regulation; metallic oxide; water electrolysis
类别
资金
- National Natural Science Foundation of China [12025503, U1932134, U1867215, 12105208]
- Hubei Provincial Natural Science Foundation [2019CFA036]
- Fundamental Research Funds for the Central Universities [2042020kf0211, 2042021kf0068]
- China Postdoctoral Science Foundation [2020M682469]
This study systematically investigates the regulation of hydrogen adsorption by d-d orbital interaction of metallic tungsten dioxide and demonstrates that optimizing hydrogen adsorption via d-d orbital modulation is an effective approach to developing efficient and robust catalysts.
Unraveling the essence of hydrogen adsorption and desorption behaviors can fundamentally guide catalyst design and promote catalytic performance. Herein, the regulation of hydrogen adsorption is systematically investigated by d-d orbital interaction of metallic tungsten dioxide (WO2). Theoretical simulations show that the incorporation of post-transition metal atoms including Fe, Co, Ni, and Cu can gradually reduce the bond order of W-M sites, consequently weakening the hydrogen adsorption and accelerating the hydrogen evolution reaction (HER) process. Under that theoretical guidance, various 3d metal doped WO2 electrocatalysts are systematically screened for HER catalysis. Among them, the Ni-WO2/nickel foam exhibits an overpotential of 41 mV (-10 mA cm(-2)) and Tafel slope down to 47 mV dec(-1) representing the best tungsten-based HER catalysts so far. This work demonstrates that optimizing hydrogen adsorption via d-d orbital modulation is an effective approach to developing efficient and robust catalysts.
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