Rational design of donor-acceptor structure in covalent heptazine frameworks to boost photocatalytic nitrogen fixation

IF 4.3 2区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Chemical Communications Pub Date : 2025-01-21 DOI:10.1039/d4cc06602b

Yuhang Deng, Tao Sun, Shi Zhou, Wei Jiang, Chunbo Liu, ChunHong Ma, Guangbo Che

引用次数: 0

Abstract

Herein, the construction of potential donor–acceptor (D-A) structures was guided using density-functional theory (DFT) calculations. The photocatalytic nitrogen fixation performance of TAPT-CHF was then experimentally determined to be 327.58 μmol g-1 h-1, which was attributed to its efficient photo-induced charge separation and migration ability.

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共价七嗪框架中合理设计供体-受体结构促进光催化固氮

本文利用密度泛函理论（DFT）计算指导潜在供体-受体（D-A）结构的构建。经实验测定，tpt - chf的光催化固氮性能为327.58 μmol g-1 h-1，这主要归功于其高效的光诱导电荷分离和迁移能力。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Chemical Communications 化学-化学综合

CiteScore

8.60

自引率

4.10%

发文量

2705

审稿时长

1.4 months

期刊介绍： ChemComm (Chemical Communications) is renowned as the fastest publisher of articles providing information on new avenues of research, drawn from all the world''s major areas of chemical research.