High-throughput calculation-based rational design of Fe-doped MoS_(2) nanosheets for electrocatalytic p H-universal overall water splitting  

作　　者：Guangtong Hai Xiangdong Xue Zhenyu Wu Canyang Zhang Xin Liu Xiubing Huang 

机构地区：[1]Institute of Zhejiang University-Quzhou,Zhejiang University,Quzhou 324000,Zhejiang,China [2]Beijing Key Laboratory of Membrane Materials and Engineering,Department of Chemical Engineering,Tsinghua University,Beijing 100084,China [3]Beijing Advanced Innovation Center for Materials Genome Engineering,Beijing Key Laboratory of Function Materials for Molecule&Structure Construction,School of Materials Science and Engineering,University of Science and Technology,Beijing 100083,China [4]CentreÉnergie Matériaux et Télécommunications(EMT),Institut national de la recherche scientifique(INRS),Varennes J3X1P7,Québec,Canada

出　　处：《Journal of Energy Chemistry》2024年第4期194-202,共9页能源化学（英文版）

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)。

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.

关 键 词：High-throughput calculation Overall water splitting Single atom doped catalyst Molybdenum disulfide nanosheet 

分 类 号：TQ116.2[化学工程—无机化工] O643.36[理学—物理化学]