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\begin{document}

\title{Enhancing Visible Light Catalytic Efficiency through Modulating Electron
Cloud Density via Structure-Function Relationship}



\author[1]{Hong  Tu}%
\author[1]{Yao  Tang}%
\author[1]{Jiang  Guo}%
\author[1]{Ying  Xu}%
\author[1]{Sheng Guo}%
\author[1]{Hong  Chen}%
\author[1]{Ming  Ya Liu}%
\author[1]{Ya  Wang}%
\author[1]{Jian Wu}%
\affil[1]{Guizhou University}%


\vspace{-1em}



  
  \date{May 26, 2024}


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\begin{abstract}
Structural modulation of pristine graphitic carbon nitride presents a
significant challenge in the rational design of catalysts for efficient
degradation of small organic pollutants under visible light. In this
study, we combining first-principles calculations and structure-function
relationship to predict a high-performance catalyst. The results
indicate that CN-8 exhibits a significant degree of separation between
electrons and holes, the CN-8 exhibits exceptional degradation
efficiency towards rhodamine B, tetracycline and bisphenol A under
visible light irradiation. The degradation rate constants are 0.6436
min-1, 0.2432 min-1, and 0.1394 min-1 higher than that of bulk g-C3N4
(0.0561 min-1, 0.0648 min-1, 0.0232 min-1), respectively. Density
functional theory calculations, and structure-function relationship
investigations confirm that the superior catalytic activity of CN-8,
modifying the amino position changes the electron cloud distribution,
promoting efficient separation of photo-generated electron-hole pairs.
This study offers valuable insights for developing eco-friendly and
efficient photocatalysts for environmental remediation.%
\end{abstract}%



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