Journal ArticleDOI
A Strategy of Enhancing the Photoactivity of g-C3N4 via Doping of Nonmetal Elements: A First-Principles Study
TLDR
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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How does the B,F-monodoping and B/F-codoping affect the photocatalytic water-splitting performance of g-C3N4?
TL;DR: B/F-codoped g-C3N4 is expected to be a promising photocatalyst for overall water splitting under visible light and meets the demands of no recombination centers and enhances the visible light utilization ratio, but also satisfies the need of overpotential.
Journal ArticleDOI
An overview and recent progress in the heterogeneous photocatalytic reduction of U(VI)
Ping Li,Jingjing Wang,Jingjing Wang,Yun Wang,Jianjun Liang,Duoqiang Pan,Shirong Qiang,Qiaohui Fan +7 more
TL;DR: In this paper, the authors provide an overview and recent progress in the photocatalytic U(VI) reduction for the first time and discuss the challenges and the future perspectives of the photochemical reduction of uranium.
Journal ArticleDOI
1D ZnO/BiVO4 heterojunction photoanodes for efficient photoelectrochemical water splitting
Lu Yan,Wei Zhao,Zhifeng Liu +2 more
TL;DR: A simple synthesis route is provided to construct a heterojunction which serves as a photoanode for PEC water splitting and it is demonstrated that the presence of BiVO4 has played an important role in expanding the spectral response region and reducing the photogenerated charge recombination rate.
Journal ArticleDOI
Band Engineering of Carbon Nitride Monolayers by N-Type, P-Type, and Isoelectronic Doping for Photocatalytic Applications
TL;DR: The potential for doping with isoelectronic elements to greatly improve the photocatalytic characteristics of carbon nitride nanostructures is presented.
Journal ArticleDOI
Nitrogen Fixation with Water on Carbon-Nitride-Based Metal-Free Photocatalysts with 0.1% Solar-to-Ammonia Energy Conversion Efficiency
Yasuhiro Shiraishi,Yasuhiro Shiraishi,Shingo Shiota,Yusuke Kofuji,Masaki Hashimoto,Kiyomichi Chishiro,Hiroaki Hirakawa,Shunsuke Tanaka,Satoshi Ichikawa,Takayuki Hirai +9 more
TL;DR: In this paper, a metal-free organic semiconductor could provide a new basis for photocatalytic N2 fixation, which achieved a solar-to-chemical conversion (SCC) efficiency of 0.1%.
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.
Journal ArticleDOI
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.
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.