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 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

SUBMITTER: Cheng Y 

PROVIDER: S-EPMC10825685 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature