DFT Study On Sulfur-Doped G-C3N4 Nanosheets ... - Semantic Scholar

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• DOI:10.1021/ACS.JPCC.8B00098
• Corpus ID: 103883134

DFT Study on Sulfur-Doped g-C3N4 Nanosheets as a Photocatalyst for CO2 Reduction Reaction@article{Wang2018DFTSO, title={DFT Study on Sulfur-Doped g-C3N4 Nanosheets as a Photocatalyst for CO2 Reduction Reaction}, author={Yuelin Wang and Yu Tian and Likai Yan and Zhongmin Su}, journal={Journal of Physical Chemistry C}, year={2018}, volume={122}, pages={7712-7719}, url={https://api.semanticscholar.org/CorpusID:103883134} }

• Yuelin Wang, Yu Tian, +1 author Z. Su
• Published 21 March 2018
• Chemistry, Materials Science, Environmental Science
• Journal of Physical Chemistry C

Graphitic carbon nitride (g-C3N4) can be used as a photocatalyst to reduce CO2. Doping is an efficient strategy for improving the photocatalytic activity and tuning the electronic structure of g-C3N4. The sulfur-doped g-C3N4 (S-doped g-C3N4) as a promising photocatalyst for CO2 reduction was investigated by density functional theory methods. The electronic and optical properties indicate that doping S enhances the catalytic performance of g-C3N4. From the reduction Gibbs free energies, the… ExpandView via PublisherSave to LibrarySaveCreate AlertAlertCiteShare220 CitationsHighly Influential Citations1Background Citations6 Methods Citations6View All

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Potassium and Boron Co-Doping of g-C3N4 Tuned CO2 Reduction Mechanism for Enhanced Photocatalytic Performance: A First-Principles Investigation

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Graphitic phase carbon nitride (g-C3N4, abbreviated as CN) can be used as a photocatalyst to reduce the concentration of atmospheric carbon dioxide. However, there is still potential for improvement… Expand

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Exploring the Role of Non-Metal Doping in g-C3N4 for CO2 Reduction: A DFT Investigation

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The electrochemical reduction of CO2 (CO2RR) to valuable chemicals and fuels is a promising strategy for addressing environmental challenges. Graphitic carbon nitride (g-C3N4) is a promising… Expand

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Synergistic Effects of B-F/B-S and Nitrogen Vacancy Co-Doping on g-C3N4 and Photocatalytic CO2 Reduction Mechanisms: A DFT Study

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Nonmetallic co-doping and surface hole construction are simple and efficient strategies for improving the photocatalytic activity and regulating the electronic structure of g-C3N4. Here, the g-C3N4… Expand

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Phosphorus-doped inverse opal g-C3N4 for efficient and selective CO generation from photocatalytic reduction of CO2

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In this work, inverse opal (IO) structure construction and phosphorus doping were combined to modify carbon nitride (g-C3N4) for the photocatalytic reduction of CO2. The inverse opal structure was… Expand

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Insights into enhancing photocatalytic reduction of CO2: Substitutional defect strategy of modified g-C3N4 by experimental and theoretical calculation approaches

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One-step thermal polymerization synthesis of nitrogen-rich g-C3N4 nanosheets enhances photocatalytic redox activity

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Graphitic carbon nitride (g-C3N4) has attracted enormous attention as a visible-light-responsive carbon-based semiconductor photocatalyst. However, fast charge recombination seriously limits its… Expand

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DFT Study on Regulating the Electronic Structure and CO2 Reduction Reaction in BiOBr/Sulphur-Doped G-C3N4 S-Scheme Heterojunctions

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Photocatalytic CO2 reduction is a promising method to mitigate the greenhouse effect and energy shortage problem. Development of effective photocatalysts is vital in achieving high photocatalytic… Expand

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Mechanistic Insights into S-Doped g-C3N4 for Enhanced Photocatalytic Performance: A Theoretical Study

Yufei YangYi Zhao+7 authors Luyi ZouMaterials Science, ChemistryChemical Research in Chinese Universities
• 2025

Non-metal doping is an effective strategy to modulate the electronic structure of graphitic carbon nitride (g-C3N4) and optimize its photocatalytic activity. Based on first-principles density… ExpandSave

Density functional theory study on a nitrogen-rich carbon nitride material C3N5 as photocatalyst for CO2 reduction to C1 and C2 products.

Yuelin WangThanh Ngoc PhamYu TianY. MorikawaLikai YanChemistry, Environmental ScienceJournal of colloid and interface science
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First-principles study of S-doped point defects with different charge states in monolayer g-C3N4

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