Computational insight into effective decomposition of NOX gas pollutants using N-vacancies in graphitic carbon nitride

文献情報

出版日 2023-11-24

DOI 10.1039/D3TA05872G

インパクトファクター 12.732

著者

Yuewen Yang, Yanling Zhao

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要旨

Nitrogen oxide (NOX) gas pollutants pose severe threats to human health, the ozone layer, and the global climate, and thus finding suitable materials and methods to efficiently remove NOX has been of great interest for years. By studying the related photocatalysis and surface reactions, we herein propose to use the graphitic carbon nitride (g-CN) film with N-vacancies (g-CNNV) to decompose NOX. Based on density functional theory (DFT) and time-dependent DFT calculations, we revealed the decomposition mechanism of NO/NO2 gas on g-CNNV. We found that the N–O bond cleavage of NOX is usually accompanied by the N occupying the N-vacancy and oxygen formation, and subsequent light excitation promotes the oxygen desorption from the g-CN surface through photochemical processes of intersystem crossing and conical intersection. We demonstrated that the g-CNNV film under illumination can effectively decompose NOX into harmless oxygen. Therefore, coating the g-CNNV film on the outer walls of buildings or chimneys may be a promising green and economical strategy for NOX removal, given that the sunlight and surface defects can synergistically affect the electronic states of adsorbates and facilitate their favorable transformation by gas–solid interaction. This work offers a deep understanding of the fundamental process of surface photocatalytic reactions.

掲載誌

Journal of Materials Chemistry A

CiteScore: 19.5

自己引用率: 4.7%

年間論文数: 2211

Journal of Materials Chemistry A, B & C cover high quality studies across all fields of materials chemistry. The journals focus on those theoretical or experimental studies that report new understanding, applications, properties and synthesis of materials. The journals have a strong history of publishing quality reports of interest to interdisciplinary communities and providing an efficient and rigorous service through peer review and publication. The journals are led by an international team of Editors-in-Chief and Associate Editors who are all active researchers in their fields. Journal of Materials Chemistry A, B & C are separated by the intended application of the material studied. Broadly, applications in energy and sustainability are of interest to Journal of Materials Chemistry A, applications in biology and medicine are of interest to Journal of Materials Chemistry B, and applications in optical, magnetic and electronic devices are of interest to Journal of Materials Chemistry C. More than one Journal of Materials Chemistry journal may be suitable for certain fields and researchers are encouraged to submit their paper to the journal that they feel best fits for their particular article. Example topic areas within the scope of Journal of Materials Chemistry A are listed below. This list is neither exhaustive nor exclusive. Artificial photosynthesis Batteries Carbon dioxide conversion Catalysis Fuel cells Gas capture/separation/storage Green/sustainable materials Hydrogen generation Hydrogen storage Photocatalysis Photovoltaics Self-cleaning materials Self-healing materials Sensors Supercapacitors Thermoelectrics Water splitting Water treatment

Computational insight into effective decomposition of NOX gas pollutants using N-vacancies in graphitic carbon nitride

文献情報

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Journal of Materials Chemistry A

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