摘要
Electrocatalytic water splitting is crucial for H2generation via hydrogen evolution reaction(HER)but subject to the sluggish dynamics of oxygen evolution reaction(OER).In this work,single Fe atomdoped MoS_(2)nanosheets(SFe-DMNs)were prepared based on the high-throughput density functional theory(DFT)calculation screening.Due to the synergistic effect between Fe atom and MoS_(2)and optimized intermediate binding energy,the SFe-DMNs could deliver outstanding activity for both HER and OER.When assembled into a two-electrode electrolytic cell,the SFe-DMNs could achieve the current density of 50 mA cm^(-2)at a low cell voltage of 1.55 V under neutral condition.These results not only confirmed the effectiveness of high-throughput screening,but also revealed the excellent activity and thus the potential applications in fuel cells of SFe-DMNs.
基金
supported by the Research Funds of Institute of Zhejiang University-Quzhou(IZQ2023RCZX032)
the Natural Science Foundation of Guangdong Province(2022A1515010185)
the Fundamental Research Funds for the Central Universities(FRF-TP-20-005A3)
partially supported by the Special Funds for Postdoctoral Research at Tsinghua University(100415017)。
