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August 18, 2025NanomaterialsOpen Access

Te Vacancy Defect Engineering on Fe3GeTe2 (001) Basal Planes for Enhanced Oxygen Evolution Reaction: A First-Principles Study

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Authors

YGYufei GaoWSWei SuYQYuan Qiu

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Overview

DFT calculations enhance oxygen evolution reaction in Fe3GeTe2, suggesting defect engineering may optimize catalysis.

Key Points

  • Overpotential for the oxygen evolution reaction is reduced to 0.34 V, nearing the performance of IrO2 catalyst.
  • Surface Te vacancies optimize the adsorption and desorption of intermediates, enhancing charge distribution.
  • Defect engineering using DFT calculations significantly modifies the electronic structure and OER activity.
  • This work implications suggest new design strategies for stable electrocatalysts in renewable energy applications.

Cite This Study

Gao et al. (2025) studied this question.

synapsesocial.com/papers/68af431bad7bf08b1ead19d5https://doi.org/10.3390/nano15161272
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