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Related Experiment Video

Updated: Jun 17, 2026

Fabrication of Gate-tunable Graphene Devices for Scanning Tunneling Microscopy Studies with Coulomb Impurities

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Published on: July 24, 2015

Tuning the ORR on graphene-MN₄ single-atom sites via 2D TMD coupling.

Yue Dong¹, Zheng-Zhe Lin¹

¹School of Physics, Xidian University, Xi'an 710071, China. zzlin@xidian.edu.cn.

Physical Chemistry Chemical Physics : PCCP

|June 16, 2026

Summary

Single-atom catalysts on 2D materials boost oxygen reduction reactions. Interfacial charge transfer, modulated by the substrate, tunes electronic properties and weakens intermediate binding, guiding catalyst design.

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Last Updated: Jun 17, 2026

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Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing

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Published on: June 9, 2023

Area of Science:

Materials Science
Electrochemistry
Computational Chemistry

Background:

Single-atom sites (SAS) are efficient electrocatalysts for oxygen reduction reaction (ORR) due to high atom utilization and tunable electronics.
Two-dimensional transition-metal chalcogenides (RX2) offer a platform for interfacial electronic modulation in catalysis.

Purpose of the Study:

Investigate structural stability, electronic properties, and ORR activity of MN4 centers (M = Fe, Co, Mn) on RX2 substrates (R = Mo, W; X = S, Se, Te).
Establish a connection between interfacial charge transfer and reaction intermediate adsorption for rational catalyst design.

Main Methods:

Density functional theory (DFT) calculations were employed.
Investigated structural stability, electronic properties, and ORR activity.
Introduced the absolute d-band center as a unified descriptor for ORR activity.

Main Results:

Substrate coupling induces electron transfer from MN4 centers to RX2 supports, altering 3d states, d-band center, and work function.
The absolute d-band center descriptor correlates strongly with metal-site electron transfer and intermediate binding (O*, OH*).
Substrate coupling weakens intermediate adsorption, impacting ORR overpotential.

Conclusions:

Interfacial charge transfer significantly influences ORR intermediate adsorption and catalyst performance.
The absolute d-band center is a valuable descriptor for predicting ORR activity in 2D material-supported SAS.
Provides guidelines for designing advanced 2D-material-supported single-atom catalysts.