Mechanism of Graphene Modification for Enhanced Photocatalytic Efficiency of Titanium Dioxide: A First-principles Computational Analysis

Yutong Zhu

doi:10.47297/taposatWSP2633-456942.20250610

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Mechanism of Graphene Modification for Enhanced Photocatalytic Efficiency of Titanium Dioxide: A First-principles Computational Analysis

Volume 6, Issue 10

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Mechanism of Graphene Modification for Enhanced Photocatalytic Efficiency of Titanium Dioxide: A First-principles Computational Analysis
Mechanism of Graphene Modification for Enhanced Photocatalytic Efficiency of Titanium Dioxide: A First-principles Computational Analysis
Hongkou High School Affiliated to Shanghai Normal University, Shanghai, 200086, China
Vol. 6, Issue 10, Pages: 215-218(2025)
Published：30 October 2025
DOI：10.47297/taposatWSP2633-456942.20250610
Accepted：

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Zhu Yutong.Mechanism of Graphene Modification for Enhanced Photocatalytic Efficiency of Titanium Dioxide: A First-principles Computational Analysis[J].Theory and Practice of Science and Technology,2025,06(10):215-218.
DOI：

Zhu Yutong.Mechanism of Graphene Modification for Enhanced Photocatalytic Efficiency of Titanium Dioxide: A First-principles Computational Analysis[J].Theory and Practice of Science and Technology,2025,06(10):215-218. DOI： 10.47297/taposatWSP2633-456942.20250610.

摘要

Abstract

The photocatalytic application of titanium dioxide (TiO\(_2\)) is severely limited by its wide band gap and high recombination rate of photogenerated charge carriers. This study systematically investigates the interfacial coupling effects between graphene (G) and TiO\(_2\) and the corresponding mechanism for enhancing photocatalytic performance using first-principles calculations. A heterojunction model of graphene/P25-TiO\(_2\) (a mix of anatase and rutile phases) was constructed. The analysis of band structure

density of states (DOS)

work function

and charge density difference revealed the intrinsic charge transfer mechanism at the interface. The computational results indicate that the introduction of graphene creates a built-in electric field at the TiO\(_2\) surface. The difference in work functions drives the rapid migration of photogenerated electrons from the conduction band of TiO\(_2\) to the graphene layer

thereby achieving efficient spatial separation of electron-hole pairs. Furthermore

the incorporation of graphene effectively extends the light response range of the composite material into the visible region. This study elucidates the intrinsic mechanism behind the superior photocatalytic activity of the graphene/TiO₂ composite system at the atomic scale

providing a solid theoretical basis for designing efficient and stable graphene-based photocatalytic materials.

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references

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