Single-atom Catalysts Supported on Two-dimensional Tetragonal Transition Metal Chalcogenides for Hydrogen and Oxygen Evolution

Overview

Journal iScience

Publisher Cell Press

Date 2024 Jan 31

PMID 38292431

Authors

Yumeng Cheng

Jia Zhou

Affiliations

Soon will be listed here.

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@TMX. Our findings demonstrate that seven TM@TMX electrocatalysts surpass IrO (η = 0.56 V), with four TM@TMX exhibiting a reduced OER overpotential compared to RuO (η = 0.42 V). Additionally, four TM@TMX exhibit higher HER performance than Pt (111) (η = 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@TMX 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.

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