Single-atom catalysts supported on two-dimensional tetragonal transition metal chalcogenides for hydrogen and oxygen evolution

Yumeng Cheng; Jia Zhou

doi:10.1016/j.isci.2024.108788

Single-atom catalysts supported on two-dimensional tetragonal transition metal chalcogenides for hydrogen and oxygen evolution

Yumeng Cheng
, Jia Zhou^*

^*Corresponding author for this work

Harbin Institute of Technology

Research output: Contribution to journal › Article › peer-review

22 Scopus citations

Abstract

Single-atom catalysts (SACs) offer maximum metal atom utilization and high catalytic performance. Transition metal atoms on two-dimensional (2D) materials are effective for improving electrocatalytic performance. However, few studies exist on SACs supported on 2D tetragonal transition metal chalcogenides (TMX) for OER and HER. We report a detailed theoretical study using DFT calculations on SACs supported on TMX monolayers, denoted as TM_A@TM_BX. Our findings demonstrate that seven TM_A@TM_BX electrocatalysts surpass IrO₂ (η_OER = 0.56 V), with four TM_A@TM_BX exhibiting a reduced OER overpotential compared to RuO₂ (η_OER = 0.42 V). Additionally, four TM_A@TM_BX exhibit higher HER performance than Pt (111) (η_HER = 0.10 V). We ultimately identified three SACs with high bifunctional HER/OER activity: Co@NiSe, Rh@NiTe, and Co@NiS. This study on TM_A@TM_BX provides insights for enhancing the HER and OER activities of SACs supported on 2D materials, which could have significant implications in clean and renewable energy.

Original language	English
Article number	108788
Journal	iScience
Volume	27
Issue number	2
DOIs	https://doi.org/10.1016/j.isci.2024.108788
State	Published - 16 Feb 2024
Externally published	Yes

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

Keywords

Electrochemistry
Energy materials
Interface science

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10.1016/j.isci.2024.108788

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title = "Single-atom catalysts supported on two-dimensional tetragonal transition metal chalcogenides for hydrogen and oxygen evolution",

abstract = "Single-atom catalysts (SACs) offer maximum metal atom utilization and high catalytic performance. Transition metal atoms on two-dimensional (2D) materials are effective for improving electrocatalytic performance. However, few studies exist on SACs supported on 2D tetragonal transition metal chalcogenides (TMX) for OER and HER. We report a detailed theoretical study using DFT calculations on SACs supported on TMX monolayers, denoted as TMA@TMBX. Our findings demonstrate that seven TMA@TMBX electrocatalysts surpass IrO2 (ηOER = 0.56 V), with four TMA@TMBX exhibiting a reduced OER overpotential compared to RuO2 (ηOER = 0.42 V). Additionally, four TMA@TMBX exhibit higher HER performance than Pt (111) (ηHER = 0.10 V). We ultimately identified three SACs with high bifunctional HER/OER activity: Co@NiSe, Rh@NiTe, and Co@NiS. This study on TMA@TMBX provides insights for enhancing the HER and OER activities of SACs supported on 2D materials, which could have significant implications in clean and renewable energy.",

keywords = "Electrochemistry, Energy materials, Interface science",

author = "Yumeng Cheng and Jia Zhou",

note = "Publisher Copyright: {\textcopyright} 2024 The Author(s)",

year = "2024",

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doi = "10.1016/j.isci.2024.108788",

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AU - Cheng, Yumeng

AU - Zhou, Jia

PY - 2024/2/16

Y1 - 2024/2/16

N2 - Single-atom catalysts (SACs) offer maximum metal atom utilization and high catalytic performance. Transition metal atoms on two-dimensional (2D) materials are effective for improving electrocatalytic performance. However, few studies exist on SACs supported on 2D tetragonal transition metal chalcogenides (TMX) for OER and HER. We report a detailed theoretical study using DFT calculations on SACs supported on TMX monolayers, denoted as TMA@TMBX. Our findings demonstrate that seven TMA@TMBX electrocatalysts surpass IrO2 (ηOER = 0.56 V), with four TMA@TMBX exhibiting a reduced OER overpotential compared to RuO2 (ηOER = 0.42 V). Additionally, four TMA@TMBX exhibit higher HER performance than Pt (111) (ηHER = 0.10 V). We ultimately identified three SACs with high bifunctional HER/OER activity: Co@NiSe, Rh@NiTe, and Co@NiS. This study on TMA@TMBX provides insights for enhancing the HER and OER activities of SACs supported on 2D materials, which could have significant implications in clean and renewable energy.

AB - Single-atom catalysts (SACs) offer maximum metal atom utilization and high catalytic performance. Transition metal atoms on two-dimensional (2D) materials are effective for improving electrocatalytic performance. However, few studies exist on SACs supported on 2D tetragonal transition metal chalcogenides (TMX) for OER and HER. We report a detailed theoretical study using DFT calculations on SACs supported on TMX monolayers, denoted as TMA@TMBX. Our findings demonstrate that seven TMA@TMBX electrocatalysts surpass IrO2 (ηOER = 0.56 V), with four TMA@TMBX exhibiting a reduced OER overpotential compared to RuO2 (ηOER = 0.42 V). Additionally, four TMA@TMBX exhibit higher HER performance than Pt (111) (ηHER = 0.10 V). We ultimately identified three SACs with high bifunctional HER/OER activity: Co@NiSe, Rh@NiTe, and Co@NiS. This study on TMA@TMBX provides insights for enhancing the HER and OER activities of SACs supported on 2D materials, which could have significant implications in clean and renewable energy.

KW - Electrochemistry

KW - Energy materials

KW - Interface science

UR - https://www.scopus.com/pages/publications/85182360582

U2 - 10.1016/j.isci.2024.108788

DO - 10.1016/j.isci.2024.108788

M3 - 文章

AN - SCOPUS:85182360582

SN - 2589-0042

VL - 27

JO - iScience

JF - iScience

IS - 2

M1 - 108788

ER -

Single-atom catalysts supported on two-dimensional tetragonal transition metal chalcogenides for hydrogen and oxygen evolution

Abstract

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Keywords

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