首页|High-throughput calculation-based rational design of Fe-doped MoS2 nanosheets for electrocatalytic pH-universal overall water splitting

High-throughput calculation-based rational design of Fe-doped MoS2 nanosheets for electrocatalytic pH-universal overall water splitting

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Electrocatalytic water splitting is crucial for H2 generation via hydrogen evolution reaction(HER)but subject to the sluggish dynamics of oxygen evolution reaction(OER).In this work,single Fe atom-doped MoS2 nanosheets(SFe-DMNs)were prepared based on the high-throughput density functional the-ory(DFT)calculation screening.Due to the synergistic effect between Fe atom and MoS2 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.

High-throughput calculationOverall water splittingSingle atom doped catalystMolybdenum disulfide nanosheet

Guangtong Hai、Xiangdong Xue、Zhenyu Wu、Canyang Zhang、Xin Liu、Xiubing Huang

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Institute of Zhejiang University-Quzhou,Zhejiang University,Quzhou 324000,Zhejiang,China

Beijing Key Laboratory of Membrane Materials and Engineering,Department of Chemical Engineering,Tsinghua University,Beijing 100084,China

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

Centre Énergie Matériaux et Télécommunications(EMT),Institut national de la recherche scientifique(INRS),Varennes J3X1P7,Québec,Canada

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Research Funds of Institute of Zhejiang University-Quzhou广东省自然科学基金中央高校基本科研业务费专项Special Funds for Postdoctoral Research at Tsinghua University

IZQ2023RCZX0322022A1515010185FRF-TP-20-005A3100415017

2024

10.1016/j.jechem.2023.12.014

能源化学
中国科学院大连化学物理研究所 中国科学院成都有机化学研究所

能源化学

CSTPCDEI
影响因子：0.654
ISSN：2095-4956
年,卷(期)：2024.91(4)
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