期刊
ACS APPLIED ENERGY MATERIALS
卷 3, 期 3, 页码 2315-2322出版社
AMER CHEMICAL SOC
DOI: 10.1021/acsaem.0c00163
关键词
hydrogen evolution reaction; electrocatalysts; active orbital; molybdenum disulfide; single-atom catalysts
资金
- National Natural Science Foundation of China [11504086]
- School Scientific Research Project of Hangzhou Dianzi University [KYS045619085, KYS045619084]
- Henan Provincial Key Science and Technology Project [18A140003, 13A140201]
Endowing the basal plane of metallic MoS2 with highly active catalytic sites is one strategy to promote its hydrogen evolution reaction (HER) catalytic performance. Since there is unsuitable orbital orientation at the Fermi energy level, the activity of HER for the perfect basal plane in metallic 1T phase MoS2 (1T-MoS2) is insufficient. Herein, we resolved this issue through a single-atom cobalt-introduced active orbital. The prepared cobalt (Co)-doped 1T-MoS2 displays a significantly enhanced HER activity. The overpotential at 10 mA cm(-2) is 84 mV. The Tafel slope is 47 mV dec(-1). The results of experiment and theory reveal that the doped Co atoms anchor preferentially on the Mo top sites, acting as active sites and possessing a Gibbs free energy near zero for hydrogen adsorption. Theoretical calculation further reveals that the high activity of Co anchoring on the surface is attributed to the introduction of a d(z)(2) orbital perpendicular to the basal plane around the Fermi level, enabling energetically and sterically favorable hydrogen adsorption/desorption.
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