Functional Group Effects on the HOMO–LUMO Gap of g-C3N4
Abstract
:1. Introduction
2. Computational Method
3. Results and Discussion
4. Conclusions
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
- Wen, J.; Xie, J.; Chen, X.; Li, X. A review on g-C3N4-based photocatalysts. Appl. Surf. Sci. 2017, 391, 72–123. [Google Scholar] [CrossRef]
- Cao, S.; Yu, J. G-C3N4-based photocatalysts for hydrogen generation. J. Phys. Chem. Lett. 2014, 5, 2101–2107. [Google Scholar] [CrossRef] [PubMed]
- Groenewolt, M.; Antonietti, M. Synthesis of g-C3N4 nanoparticles in mesoporous silica host matrices. Adv. Mater. 2005, 17, 1789–1792. [Google Scholar] [CrossRef]
- Fu, J.; Yu, J.; Jiang, C.; Cheng, B. g-C3N4-Based Heterostructured Photocatalysts. Adv. Energy Mater. 2018, 8. [Google Scholar] [CrossRef]
- Wang, X.; Maeda, K.; Thomas, A.; Takanabe, K.; Xin, G.; Carlsson, J.M.; Domen, K.; Antonietti, M. A metal-free polymeric photocatalyst for hydrogen production from water under visible light. Nat. Mater. 2009, 8, 76–80. [Google Scholar] [CrossRef] [PubMed]
- Ye, S.; Wang, R.; Wu, M.; Yuan, Y. A review on g-C3N4 for photocatalytic water splitting and CO2 reduction. Appl. Surf. Sci. 2015, 358, 15–27. [Google Scholar] [CrossRef]
- Shi, H.; Chen, G.; Zhang, C.; Zou, Z. Polymeric g-C3N4 coupled with NaNbO3 nanowires toward enhanced photocatalytic reduction of CO2 into renewable fuel. ACS Catal. 2014, 4, 3637–3643. [Google Scholar] [CrossRef]
- Fu, J.; Zhu, B.; Jiang, C.; Cheng, B.; You, W.; Yu, J. Hierarchical Porous O-Doped g-C3N4 with Enhanced Photocatalytic CO2 Reduction Activity. Small 2017, 13, 1–9. [Google Scholar] [CrossRef] [PubMed]
- Yan, S.C.; Li, Z.S.; Zou, Z.G. Photodegradation performance of g-C3N4 fabricated by directly heating melamine. Langmuir 2009, 25, 10397–10401. [Google Scholar] [CrossRef] [PubMed]
- Yan, S.C.; Li, Z.S.; Zou, Z.G. Photodegradation of Rhodamine B and Methyl Orange over Boron-Doped g-C3N4 under Visible Light Irradiation. Langmuir 2010, 26, 3894–3901. [Google Scholar] [CrossRef] [PubMed]
- Ge, L.; Han, C.; Liu, J. Novel visible light-induced g-C3N4/Bi2WO6 composite photocatalysts for efficient degradation of methyl orange. Appl. Catal. B Environ. 2011, 108–109, 100–107. [Google Scholar] [CrossRef]
- Cao, S.; Low, J.; Yu, J.; Jaroniec, M. Polymeric Photocatalysts Based on Graphitic Carbon Nitride. Adv. Mater. 2015, 27, 2150–2176. [Google Scholar] [CrossRef] [PubMed]
- Chen, X.; Zhang, J.; Fu, X.; Antonietti, M.; Wang, X. Fe-g-C3N4-catalyzed oxidation of benzene to phenol using hydrogen peroxide and visible light. J. Am. Chem. Soc. 2009, 131, 11658–11659. [Google Scholar] [CrossRef] [PubMed]
- Ge, L.; Han, C.; Liu, J.; Li, Y. Enhanced visible light photocatalytic activity of novel polymeric g-C3N4 loaded with Ag nanoparticles. Appl. Catal. A Gen. 2011, 409–410, 215–222. [Google Scholar] [CrossRef]
- Xiong, T.; Cen, W.; Zhang, Y.; Dong, F. Bridging the g-C3N4 Interlayers for Enhanced Photocatalysis. ACS Catal. 2016, 6, 2462–2472. [Google Scholar] [CrossRef]
- Hafner, J. Ab-initio simulations of materials using VASP: Density-functional theory and beyond. J. Comput. Chem. 2008, 29, 2044–2078. [Google Scholar] [CrossRef] [PubMed]
- Blöchl, P.E. Projector augmented-wave method. Phys. Rev. B 1994, 50, 17953–17979. [Google Scholar] [CrossRef] [Green Version]
- Perdew, J.P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 1996, 77, 3865–3868. [Google Scholar] [CrossRef] [PubMed]
- Kohn, W.; Sham, L.J. Self-consistent equations including exchange and correlation effects. Phys. Rev. 1965, 140. [Google Scholar] [CrossRef]
- Jiang, D.; Dai, S. Circumacenes versus periacenes: HOMO-LUMO gap and transition from nonmagnetic to magnetic ground state with size. Chem. Phys. Lett. 2008, 466, 72–75. [Google Scholar] [CrossRef]
- Tian, H.; Yang, X.; Cong, J.; Chen, R.; Teng, C.; Liu, J.; Hao, Y.; Wang, L.; Sun, L. Effect of different electron donating groups on the performance of dye-sensitized solar cells. Dyes Pigment. 2010, 84, 62–68. [Google Scholar] [CrossRef]
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Li, H.; Zhang, Z.; Liu, Y.; Cen, W.; Luo, X. Functional Group Effects on the HOMO–LUMO Gap of g-C3N4. Nanomaterials 2018, 8, 589. https://doi.org/10.3390/nano8080589
Li H, Zhang Z, Liu Y, Cen W, Luo X. Functional Group Effects on the HOMO–LUMO Gap of g-C3N4. Nanomaterials. 2018; 8(8):589. https://doi.org/10.3390/nano8080589
Chicago/Turabian StyleLi, Hao, Zhien Zhang, Yulu Liu, Wanglai Cen, and Xubiao Luo. 2018. "Functional Group Effects on the HOMO–LUMO Gap of g-C3N4" Nanomaterials 8, no. 8: 589. https://doi.org/10.3390/nano8080589