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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Efficient Reduction of Uranyl Under Aerobic Conditions by Sodium and Potassium Co-Doped Carbon Nitride
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Adsorption behavior of explosive molecules on g-C3N4 nanostructure: A novel approach for sensing energetic materials
TL;DR: In this article, the authors have performed ab-initio calculations to simulate the interactions between the explosive molecules (RDX, TEX, FOX-7 and TATB) and g-C 3 N 4 surfaces in order to exploit the potential applicability of G-C3 N 4 as an explosive sensor.
Journal ArticleDOI
Corrugation Matters: Structure Models of Single Layer Heptazine-Based Graphitic Carbon Nitride from First-Principles Studies
TL;DR: The verification of the detailed experimental geometry structure of graphitic carbon nitride (g-C3N4) nanosheets has attracted much attention for its excellent performance in photocatalysis as mentioned in this paper.
Journal ArticleDOI
Three-Dimensional Functionalized Carbon Nanotubes/Graphitic Carbon Nitride Hybrid Composite as the Sulfur Host for High-Performance Lithium–Sulfur Batteries
He Wenxiang,Xingchen He,Meili Du,Shiyu Bie,Jianguo Liu,Yiqing Wang,Meng Liu,Zhigang Zou,Wuwei Yan,Haimin Zhao +9 more
TL;DR: The main effective strategy used to solve the inherent problem of lithium-sulfur batteries for practical applications is improving the sulfur loading, conductivity, and polarity of the sulfur host as discussed by the authors.
Journal ArticleDOI
Phononic Stability Analysis of Two-Dimensional Carbon Nitride Monolayers
Sevil Sarikurt,Fatih Ersan +1 more
TL;DR: In this article, the structural, dynamical stability and electronical properties of carbon nitrides monolayers as C6N6 and C6n8 were examined, and the buckled form of C 6N8 monolayer is dynamically stable instead of planar C 6n8, which is many times studied in the literature.
References
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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.