Unveiling the Impact of Microstructure Alterations on Photocatalytic Hydrogen Peroxide Preparation via DFT Prediction and Analysis DOI Creative Commons
Hong Tu, Zhichao Zhao,

Shunshun Chen

и другие.

Energy & environment materials, Год журнала: 2025, Номер unknown

Опубликована: Март 31, 2025

Photocatalytic technology has attracted much attention in the fields of clean energy and environmental governance. However, how to design develop highly efficient photocatalytic materials remains an urgent scientific problem be solved. This study focuses on enhancing activity through microstructure modification. Among them, ToRed‐4 showed most prominent performance. Under illumination condition 420 nm, its value was 13 506 μmol g −1 h , which approximately 18 times that CN550 (bulk g‐C 3 N 4 ) (719 ). By using DFT calculations, performance deeply analyzed, revealing significant advantages ToRed series key indicators underlying synergy mechanisms, including reduction HOMO‐LUMO gap, separation electron holes, expansion electronic transition range, transformation electrostatic potential distribution, increase dipole moment, optimization Coulomb attractive energy. The research results this provide a basis for opening up new avenues development are expected play important role related fields.

Язык: Английский

Unveiling the Impact of Microstructure Alterations on Photocatalytic Hydrogen Peroxide Preparation via DFT Prediction and Analysis DOI Creative Commons
Hong Tu, Zhichao Zhao,

Shunshun Chen

и другие.

Energy & environment materials, Год журнала: 2025, Номер unknown

Опубликована: Март 31, 2025

Photocatalytic technology has attracted much attention in the fields of clean energy and environmental governance. However, how to design develop highly efficient photocatalytic materials remains an urgent scientific problem be solved. This study focuses on enhancing activity through microstructure modification. Among them, ToRed‐4 showed most prominent performance. Under illumination condition 420 nm, its value was 13 506 μmol g −1 h , which approximately 18 times that CN550 (bulk g‐C 3 N 4 ) (719 ). By using DFT calculations, performance deeply analyzed, revealing significant advantages ToRed series key indicators underlying synergy mechanisms, including reduction HOMO‐LUMO gap, separation electron holes, expansion electronic transition range, transformation electrostatic potential distribution, increase dipole moment, optimization Coulomb attractive energy. The research results this provide a basis for opening up new avenues development are expected play important role related fields.

Язык: Английский

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