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
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Enhancement in the photocatalytic activity of TiO 2 nanofibers hybridized with g-C 3 N 4 via electrospinning
Meng Wang,Zhenglian Liu,Minghao Fang,Chao Tang,Zhaohui Huang,Yangai Liu,Xiaowen Wu,Yuanjie Mao +7 more
TL;DR: In this article, the effects of different g-C 3 N 4 contents on structure and photocatalytic degradation of the composite nanofibers were investigated, and the results indicated that with increasing g-c 3 n 4 content, the diameter of composite fibers increased and the morphology changed from uniform structure to a nonuniform one, containing beads.
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Phosphorous doped graphitic-C3N4 hierarchical architecture for hydrogen production from water under visible light
Linfei Zhang,Yi Zhang,Run Shi,Shuhan Bao,Jingwei Wang,Abbas Amini,Bananakere Nanjegowda Chandrashekar,Chun Cheng +7 more
TL;DR: In this paper, an optimized phosphorous-doped graphitic-C3N4 micro-rods (P-CNRs) were proposed to achieve a high hydrogen-evolution rate of 4960μmol h−1g−1 g−1 (5.5 times that of pristine g-C 3N4) with a remarkable recycling stability.
Journal ArticleDOI
Phosphorus and kalium co-doped g-C3N4 with multiple-locus synergies to degrade atrazine: Insights into the depth analysis of the generation and role of singlet oxygen
Yaocheng Deng,Zhanpeng Zhou,Hao Zeng,Rongdi Tang,Ling Li,Jiajia Wang,Chengyang Feng,Daoxin Gong,Lin Tang,Ying Huang +9 more
TL;DR: In this article , a phosphorus and kalium co-doped g-C3N4 with cyano and nitrogen vacancies (PKCN) have been prepared via a simple thermal treatment.
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Ag/polyaniline heterostructured nanosheets loaded with g-C3N4 nanoparticles for highly efficient photocatalytic hydrogen generation under visible light
TL;DR: In this article, uniform Ag nanoparticles (NPs)/polyaniline (Ag/PANI) heterostructured nanosheets modified by g-C3N4 NPs are fabricated through a green liquid probe sonication route and hydrothermal synthesis for the first time.
Journal ArticleDOI
DFT calculations for single-atom confinement effects of noble metals on monolayer g-C3N4 for photocatalytic applications
TL;DR: In this paper, a systematic investigation of g-C3N4 confining noble metal single atoms was performed by using DFT calculations, and the geometric structure calculations indicated that the most favorable anchored sites for the NM1 is located in the sixfold cavity, and that the deformed wrinkle space of G-C 3N4 helps the NM 1 to be stabilized in the 6-fold cavity.
References
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Journal ArticleDOI
Accurate and simple analytic representation of the electron-gas correlation energy
John P. Perdew,Yue Wang +1 more
TL;DR: A simple analytic representation of the correlation energy for a uniform electron gas, as a function of density parameter and relative spin polarization \ensuremath{\zeta}, which confirms the practical accuracy of the VWN and PZ representations and eliminates some minor problems.
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Ground state of the electron gas by a stochastic method
David M. Ceperley,Berni J. Alder +1 more
TL;DR: An exact stochastic simulation of the Schroedinger equation for charged Bosons and Fermions was used to calculate the correlation energies, to locate the transitions to their respective crystal phases at zero temperature within 10%, and to establish the stability at intermediate densities of a ferromagnetic fluid of electrons.
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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.