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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...

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Citations
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Adsorption of pollutant cations from their aqueous solutions on graphitic carbon nitride explored by density functional theory

TL;DR: In this article, the authors investigated the adsorption of important pollutant cations on the surface of graphitic carbon nitride (g-C3N4) by density functional theory.
Journal ArticleDOI

The favorable surface properties of heptazine based g-C3N4 (001) in promoting the catalytic performance towards CO2 conversion

TL;DR: In this article, the surface properties of triazine and heptazine based g-C3N4 (001) are distinguished to understand the basic function of each framework in the catalytic reduction towards CO2 to CO via dispersion corrected density functional theory (DFT-D).
Journal ArticleDOI

Method for the synthesis of water-soluble oxide of graphite-like carbon nitride

TL;DR: In this article, a new route to synthesize the oxygen containing carbon nitride is developed, which does not require the preliminary preparation of g-C 3 N 4 : pyrolysis of melamine is carried out at the presence of oxygen.
Journal ArticleDOI

Enhanced visible light photocatalytic activity of g-C3N4 via the synergistic effect of K atom bridging doping and nanosheets formed by thermal exfoliation

TL;DR: In this paper, a type of novel K doped g-C3N4 nanosheets (KCNN) was synthesized by combining K atom bridging doping and thermal exfoliation for the first time.
Journal ArticleDOI

Influence of nonmetal dopants on charge separation of graphitic carbon nitride by time-dependent density functional theory

TL;DR: The comparison of different dopant distributions on the heptazine rings of g-C3N4 showed that dopants concentrated on one heptonazine ring exhibit better charge separation performance than dopants dispersed on different heptazines rings do, indicating that the doping configuration has a stronger effect than the doping concentration on the charge separation efficiency in nonmetal-doped g- C3N 4.
References
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Journal ArticleDOI

Generalized Gradient Approximation Made Simple

TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI

Semiempirical GGA-type density functional constructed with a long-range dispersion correction.

TL;DR: A new density functional of the generalized gradient approximation (GGA) type for general chemistry applications termed B97‐D is proposed, based on Becke's power‐series ansatz from 1997, and is explicitly parameterized by including damped atom‐pairwise dispersion corrections of the form C6 · R−6.
Journal ArticleDOI

Accurate and simple analytic representation of the electron-gas correlation energy

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

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

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.
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