The regulatory function of the d-orbital structure in TM@g-t-C<sub>4</sub>N<sub>3</sub> for bifunctional catalysis of the oxygen evolution/reduction reaction

Wang, Zhenduo; Wu, Meichen; Huang, Yuhong; Zhang, Jianmin; Wei, Xiumei

doi:10.1039/d3cp04249a

Phys. Chem. Chem. Phys.

2024

DOI: 10.1039/d3cp04249a

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The regulatory function of the d-orbital structure in TM@g-t-C₄N₃ for bifunctional catalysis of the oxygen evolution/reduction reaction

Zhenduo Wang,

Meichen Wu,

Yuhong Huang

et al.

Abstract: A series of bifunctional OER/ORR SACs supported on g-t-C4N3 is proposed. It is found from DFT calculations that the d-orbital structure can regulate the catalytic activity of g-t-C4N3-based SACs.

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Kalyan Sahoo

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Computational and Theoretical Chemistry

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Computational screening and investigation of ligand effect on TM single atom catalyst for hydrogen evolution reaction

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Unveiling the electronic, optical, and water-splitting properties of rare earth single-atom catalysts supported on graphitic carbon nitride monolayer: A DFT study

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Theoretical insight on the delicate regulation of coordination environments for carbon-nitrogen-supported single-atom metals for OER and ORR

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The regulatory function of the d-orbital structure in TM@g-t-C₄N₃ for bifunctional catalysis of the oxygen evolution/reduction reaction

Abstract: A series of bifunctional OER/ORR SACs supported on g-t-C4N3 is proposed. It is found from DFT calculations that the d-orbital structure can regulate the catalytic activity of g-t-C4N3-based SACs.

Cited by 5 publications

References 63 publications

Computational screening and investigation of ligand effect on TM single atom catalyst for hydrogen evolution reaction

Computational screening and investigation of ligand effect on TM single atom catalyst for hydrogen evolution reaction

Unveiling the electronic, optical, and water-splitting properties of rare earth single-atom catalysts supported on graphitic carbon nitride monolayer: A DFT study

Theoretical insight on the delicate regulation of coordination environments for carbon-nitrogen-supported single-atom metals for OER and ORR

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The regulatory function of the d-orbital structure in TM@g-t-C4N3 for bifunctional catalysis of the oxygen evolution/reduction reaction

Abstract: A series of bifunctional OER/ORR SACs supported on g-t-C4N3 is proposed. It is found from DFT calculations that the d-orbital structure can regulate the catalytic activity of g-t-C4N3-based SACs.

Cited by 5 publications

References 63 publications

Computational screening and investigation of ligand effect on TM single atom catalyst for hydrogen evolution reaction

Computational screening and investigation of ligand effect on TM single atom catalyst for hydrogen evolution reaction

Unveiling the electronic, optical, and water-splitting properties of rare earth single-atom catalysts supported on graphitic carbon nitride monolayer: A DFT study

Theoretical insight on the delicate regulation of coordination environments for carbon-nitrogen-supported single-atom metals for OER and ORR

Contact Info

Product

Resources

About

The regulatory function of the d-orbital structure in TM@g-t-C₄N₃ for bifunctional catalysis of the oxygen evolution/reduction reaction