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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Journal ArticleDOI
Spatially restricted strategy to construct crystalline carbon nitride nanosheet assists exciton dissociation to enhance photocatalytic hydrogen evolution activity
Shitao Yang,Haiyan Zhang,Jue Wang,Jiexian Xiang,Zaihui Fu,Yingchun Wang,Zhiping Li,Haijiao Xie,Senpei Tang,You-ji Li +9 more
TL;DR: In this paper , the storage free electron behavior of carbon nitride dual-functionalized with cyanoamino and KCCN greatly facilitates the dissociation of excitons, resulting in photocatalytic hydrogen evolution efficiency of 10.78 mmol·g−1·h−1.
Journal ArticleDOI
Uncovering the multifaceted roles of nitrogen defects in graphitic carbon nitride for selective photocatalytic carbon dioxide reduction: a density functional theory study
TL;DR: In this paper , the effect of defect engineering on graphitic carbon nitride (g-C3N4) was systematically unraveled using first-principle calculations by density functional theory.
Journal ArticleDOI
Efficient photocatalytic inactivation of Microcystis aeruginosa by a novel Z-scheme heterojunction tubular photocatalyst under visible light irradiation.
Yue Chen,Zhuang Li,Jiajia Wang,Xiaoya Ren,Haopeng Feng,Mingjuan Zhang,Jialin Tang,Xiang Zhao,Lin Tang +8 more
TL;DR: In this article , a novel Z-scheme heterojunction tubular photocatalyst, Ag2O@PG, was synthesized by chemically depositing silver oxide compounded with P-doped hollow tubular graphitic carbon nitride for the photocatalytic inactivation of Microcystis aeruginosa.
Journal ArticleDOI
Electronic and catalytic properties of carbon nitride derivatives tuned by building blocks and linkages
Wen-Jian Wang,Shangbing Gao +1 more
TL;DR: In this article , the properties of carbon nitride derivatives with different combinations of heptazine or triazine building blocks and linkages are investigated and compared with the conventional g-C3N4.
Journal ArticleDOI
A comparative photophysical and photoelectrochemical study of undoped and 2-aminothiophene-3-carbonitrile-doped carbon nitride
TL;DR: In this article, the Spanish Ministry of Education and Competitiveness provided financial support through projects MAT2012-37676 and MAT2015-71727-R (co-financed with FEDER funds by the European Union).
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.