Electrocatalytic Oxygen Reduction to Hydrogen Peroxide on Graphdiyne-Based Single-Atom Catalysts: First-Principles Studies

The electrocatalytic oxygen reduction reaction (2e− ORR) via a two-electron process is a promising pathway for the production of hydrogen peroxide (H2O2). Here, we systematically investigated the 2e− ORR process on graphdiyne (GDY) supported single transition metal atoms (TM1@GDY) using density func...

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Bibliographic Details
Published in:Catalysts 2023-02, Vol.13 (2), p.307
Main Authors: Lian, Kangkang, Wan, Qiang, Jiang, Rong, Lin, Sen
Format: Article
Language:English
Subjects:
Adsorption
Carbon
Catalysts
Chemical reactions
Chemical reduction
Density functional theory
Electrocatalysts
Electron transfer
Electronic structure
Electrons
Energy
First principles
Hydrogen peroxide
Hydrogen production
Orbitals
Oxygen reduction reactions
Single atom catalysts
Structural analysis
Transition metals
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Summary:The electrocatalytic oxygen reduction reaction (2e− ORR) via a two-electron process is a promising pathway for the production of hydrogen peroxide (H2O2). Here, we systematically investigated the 2e− ORR process on graphdiyne (GDY) supported single transition metal atoms (TM1@GDY) using density functional theory (DFT) calculations. Among the 23 TM1@GDY catalysts, Pt1@GDY showed the best performance for the H2O2 product with an overpotential as low as 0.15 V. The electronic structure analysis, on the one hand, elucidates that the electron transfer between Pt1@GDY and the adsorbed O2 facilitates the activation of O2, and, on the other hand, reveals that the high 2e− ORR activity of Pt1@GDY lies in the transfer of electrons from the filled Pt-3d orbitals to the 2p antibonding orbitals of OOH*, which effectively activates the O–O bond. This work provides insights to design efficient electrocatalysts for H2O2 generation.
ISSN:2073-4344
2073-4344
DOI:10.3390/catal13020307