Journal ArticleDOI
A Strategy of Enhancing the Photoactivity of g-C3N4 via Doping of Nonmetal Elements: A First-Principles Study
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In this article, an effective structural doping approach has been described to modify the photoelectrochemical properties of g-C3N4 by doping with nonmetal (sulfur or phosphorus) impurities.Abstract:
An effective structural doping approach has been described to modify the photoelectrochemical properties of g-C3N4 by doping with nonmetal (sulfur or phosphorus) impurities. Here, the substitutional and interstitial doped models of g-C3N4 systems were constructed with different doped sites, and then their dopant formation energies and electronic properties were performed to study the stability and visible-light photoactivity using first-principles density functional theory, respectively. Our results have identified that an S atom preferentially substitutes for the edge N atom of g-C3N4; however, a P atom preferentially situates the interstitial sites of in-planar of g-C3N4. Furthermore, it is demonstrated that the doping with nonmetal impurities reduces the energy gap to enhance the visible-light absorption of g-C3N4. The increased dispersion of the contour distribution of the HOMO and LUMO brought by doping facilitates the enhancement of the carrier mobility, while the noncoplanar HOMO and LUMO favor the...read more
Citations
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Recent progress in SnO2/g-C3N4 heterojunction photocatalysts: synthesis, modification, and application
Wangwei Ren,Jingkai Yang,Jiaxin Zhang,Wei Li,Chao-yue Sun,Hongli Zhao,Yintang Wen,Ou Sha,Bo Liang +8 more
TL;DR: In this paper , the synthesis methods of SnO 2 /g-C 3 N 4 heterojunction are summarized and the modification strategies of morphology control, defect introduction and multiple structural optimization strategies are highlighted.
Journal ArticleDOI
MgO and Au nanoparticle Co-modified g-C3N4 photocatalysts for enhanced photoreduction of CO2 with H2O
TL;DR: In this article, a series of MgO and Au nanoparticle-co-modified g-C3N4 photocatalysts were synthesized and subsequently applied for the photoreduction of CO2 with H2O under simulated solar irradiation.
Journal ArticleDOI
First principles investigation of the electronic properties of graphitic carbon nitride with different building block and sheet staggered arrangement
TL;DR: In this article, the electronic properties of graphitic carbon nitride (C3N4) with different building block and sheet staggered arrangement are studied by using first-principles calculations, and it is suggested that the HSE06 hybrid functional could predict more reasonable band gap than the traditional functional.
Journal ArticleDOI
Phosphorus doped carbon nitride with rich nitrogen vacancy to enhance the electrocatalytic activity for nitrogen reduction reaction
TL;DR: In this article, an efficient and stable metal-free NRR electrocatalyst P-NV-C3N4 is synthesized successfully through the P doping in C 3N4 combined with the design of nitrogen vacancy (NV) structure.
Journal ArticleDOI
Collaborative enhancement of photon harvesting and charge carrier dynamics in carbon nitride photoelectrode
Miaoyan Huang,Yanling Zhao,Wei Xiong,Stephen V. Kershaw,Yaoguang Yu,Yaoguang Yu,Wan Li,Tatiana Dudka,Ruiqin Zhang +8 more
TL;DR: In this paper, boron heteroatoms were introduced into graphitic carbon nitride (CN)-based photoanodes in the target-oriented photoelectrochemical (PEC) process.
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Journal ArticleDOI
A metal-free polymeric photocatalyst for hydrogen production from water under visible light
Xinchen Wang,Kazuhiko Maeda,Arne Thomas,Kazuhiro Takanabe,Gang Xin,Johan M. Carlsson,Kazunari Domen,Markus Antonietti +7 more
TL;DR: It is shown that an abundant material, polymeric carbon nitride, can produce hydrogen from water under visible-light irradiation in the presence of a sacrificial donor.