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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Constructing effective photocatalytic purification system with P-introduced g-C 3 N 4 for elimination of UO 2 2+
TL;DR: In this paper, P-introduced g-C3N4 photocatalysts were constructed by partially replacing C with tributyl phosphate as precursor, and the as-designed PC3N 4 photocatalyst was used to eliminate aqueous uranyl ion by photocatalysis reduction technology under visible-light irradiation.
Journal ArticleDOI
Interlayer-I-doped BiOIO3 nanoplates with an optimized electronic structure for efficient visible light photocatalysis
TL;DR: The present success in fabricating interlayer-I-doped BiOIO3 would open a promising route to prepare other Bi-based layered semiconductors with efficient visible-light photocatalysis.
Journal ArticleDOI
Atomic palladium on graphitic carbon nitride as a hydrogen evolution catalyst under visible light irradiation
Liping Liu,Xi Wu,Li Wang,Xuejun Xu,Lin Gan,Zhichun Si,Jia Li,Qun Zhang,Yuxiang Liu,Yanyan Zhao,Rui Ran,Xiaodong Wu,Duan Weng,Feiyu Kang +13 more
TL;DR: In this article, the performance of atomic palladium on graphitic carbon nitride with low palladium loading (0.1 wt%) was analyzed and it was shown that the pyridine nitrogen in the adjacent cavity to the palladium rather than the isolated palladium site is the active site.
Journal ArticleDOI
Recyclable Visible Light-Driven O-g-C3N4/Graphene Oxide/N-Carbon Nanotube Membrane for Efficient Removal of Organic Pollutants.
TL;DR: The results suggested that these recyclable O-g-C3N4/GO/N-CNT membranes provide a new strategy for the highly efficient removal of environmental pollutants.
Journal ArticleDOI
Atomic heterojunction-induced electron interaction in P-doped g-C3N4 nanosheets supported V-based nanocomposites for enhanced oxidative desulfurization
TL;DR: In this paper, a facile but economic and powerful method to modulate the structure of the heterojunction catalysts for green catalysis, especially redox reactions, was proposed, where the use of organophosphonic acid not only achieves the in-situ P-doping but also tailors the texture of the synthesized V/P-CN, leading to a narrow band gap, electron-enriched structure, nanosheet morphology, abundant mesh-like pores and enlarged surface area.
References
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Generalized Gradient Approximation Made Simple
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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.