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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Recent progress in the applications of non-metal modified graphitic carbon nitride in photocatalysis
Cui Lai,Amélie Deglaire +1 more
TL;DR: In this paper , a review of non-metal modified graphitic carbon nitride (g-C3N4) based photocatalysts is presented, and the current development bottlenecks and future development directions are presented.
Journal ArticleDOI
State of the art advancement in rational design of g-C3N4 photocatalyst for efficient solar fuel transformation, environmental decontamination and future perspectives
Asif Hayat,Jawad Ali Shah Syed,Abdullah G. Al-Sehemi,Karam S. El-Nasser,T.A. Taha,Ahmed A. Al-Ghamdi,Mohammed A. Amin,Zeeshan Ajmal,Waseem Iqbal,Arkom Palamanit,Dora I. Medina,W. I. Nawawi,Muhammad Sohail +12 more
TL;DR: In this article , a comprehensive assessment of visible light driven non-metal graphitic carbon nitride (g-C3N4) nanosized photocatalysts is presented.
Journal ArticleDOI
Effect of boron and phosphorus codoping on the electronic and optical properties of graphitic carbon nitride monolayers: First-principle simulations
TL;DR: In this paper, the effect of boron (B) and phosphorous (P) doping and B/P codoping on electronic and optical properties of graphitic carbon nitride (GCN) monolayers using density functional simulations was studied.
Journal ArticleDOI
Regulation on polymerization degree and surface feature in graphitic carbon nitride towards efficient photocatalytic H2 evolution under visible-light irradiation
Cheng Cheng,Chung-Li Dong,Jinwen Shi,Liuhao Mao,Yu-Cheng Huang,Xing Kang,Shichao Zong,Shaohua Shen +7 more
TL;DR: In this article, a graphitic carbon nitride (TSC−550) with high polymerization degree and improved surface property was prepared by a new precursor of thiosemicarbazide.
Journal ArticleDOI
From Triazine to Heptazine: Origin of Graphitic Carbon Nitride as a Photocatalyst.
Nan Liu,Li Tong,Zhao Ziqiong,Jing Liu,Xiaoguang Luo,Xiaohong Yuan,Kun Luo,Julong He,Dongli Yu,Yuanchun Zhao +9 more
TL;DR: This work explores upstream from melem (the heptazine monomer) to the triazine-based melamine and melam and presents several lines of theoretical/experimental evidence where the catalytic activity of g-CN originates from the electronic structure evolution of the C–N heterocyclic cores.
References
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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
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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.