Tuning orbital orientation endows molybdenum disulfide with exceptional alkaline hydrogen evolution capability

Yipeng Zang, Shuwen Niu, Yishang Wu, Xusheng Zheng, Jinyan Cai, Jian Ye, Yufang Xie, Yun Liu, Jianbin Zhou, Junfa Zhu, Xiaojing Liu (), Gongming Wang () and Yitai Qian
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Yipeng Zang: University of Science & Technology of China
Shuwen Niu: University of Science & Technology of China
Yishang Wu: University of Science & Technology of China
Xusheng Zheng: University of Science & Technology of China
Jinyan Cai: University of Science & Technology of China
Jian Ye: University of Science & Technology of China
Yufang Xie: University of Science & Technology of China
Yun Liu: University of Science & Technology of China
Jianbin Zhou: University of Science & Technology of China
Junfa Zhu: University of Science & Technology of China
Xiaojing Liu: University of Science & Technology of China
Gongming Wang: University of Science & Technology of China
Yitai Qian: University of Science & Technology of China

Nature Communications, 2019, vol. 10, issue 1, 1-8

Abstract: Abstract Molybdenum disulfide is naturally inert for alkaline hydrogen evolution catalysis, due to its unfavorable water adsorption and dissociation feature originated from the unsuitable orbital orientation. Herein, we successfully endow molybdenum disulfide with exceptional alkaline hydrogen evolution capability by carbon-induced orbital modulation. The prepared carbon doped molybdenum disulfide displays an unprecedented overpotential of 45 mV at 10 mA cm−2, which is substantially lower than 228 mV of the molybdenum disulfide and also represents the best alkaline hydrogen evolution catalytic activity among the ever-reported molybdenum disulfide catalysts. Fine structural analysis indicates the electronic and coordination structures of molybdenum disulfide have been significantly changed with carbon incorporation. Moreover, theoretical calculation further reveals carbon doping could create empty 2p orbitals perpendicular to the basal plane, enabling energetically favorable water adsorption and dissociation. The concept of orbital modulation could offer a unique approach for the rational design of hydrogen evolution catalysts and beyond.

Date: 2019
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DOI: 10.1038/s41467-019-09210-0

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