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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Stitching electron localized heptazine units with “carbon patches” to regulate exciton dissociation behavior of carbon nitride for photocatalytic elimination of petroleum hydrocarbons
TL;DR: In this paper , the photoinduced electron-holes spatial separation in-plane and interlayers were built concurrently and confirmed by XANES and DFT calculation for the first time.
Journal ArticleDOI
Plasmonic Titanium Nitride/g-C3N4 with Inherent Interface Facilitates Photocatalytic CO2 Reduction
Duc Trung Nguyen,Trong-On Do +1 more
TL;DR: In this paper , a facile strategy for the fabrication of plasmonic titanium nitride/g-C3N4 with intimate contact toward an enhanced photocatalytic CO2 reduction is proposed.
Journal ArticleDOI
Computational Design and Theoretical Properties of WC3N6, an H-Free Melaminate and Potential Multifunctional Material.
TL;DR: In this paper , the first hydrogen-free melaminate salt of the composition WC3N6 has been predicted by means of first-principles theory, existence, synthetic conditions, and structural as well as physicochemical properties.
Journal ArticleDOI
Defect and Electronic Structure Engineering Graphitic Carbon Nitride with Dual-Gas-Phase Reaction for Visible-Light-Driven Hydrogen Evolution
Chun-Feng Li,Yongfei Ji,Qiuyu Wei,Zhenbang Liu,Yunaji Wu,Li−Si Chen,Dongxue Han,Li Niu,Chun-Lan Tao,Dongdong Qin +9 more
TL;DR: In this paper , a dual-gas-phase treatment protocol, first ammonia and followed by phosphine annealing, was proposed to improve the performance of g-C3N4 toward photocatalytic hydrogen generation.
References
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Generalized Gradient Approximation Made Simple
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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.