Density functional calculation of work function using charged slab systems

Kajita, Seiji; Nakayama, Takashi; Yamauchi, Jun

doi:10.1088/1742-6596/29/1/023

Cited by 41 publications

(24 citation statements)

References 10 publications

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“…In the conventional method, the work function could be calculated as u ¼ V(1) À E F , where V(1) and E F are the electrostatic potential in a vacuum region far from the neutral surface and the Fermi energy of the neutral surface system, respectively. 17 BiNbO 4 has orthorhombic structure with Pnna space group at ambient conditions. The calculated lattice parameters a ¼ 5.68 Å , b ¼ 11.72 Å , and c ¼ 4.98 Å are in good agreement with the available experimental data.…”

mentioning

confidence: 99%

Mo- and N-doped BiNbO4 for photocatalysis applications

Nisar¹,

Wang²,

Pathak³

et al. 2011

Applied Physics Letters

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The electronic structure of pure BiNbO4 has been calculated and their electronic band positions have been aligned with respect to the water oxidation/reduction potential. The effect of cationic (Mo), anionic (N), and co-doping (Mo-N) on BiNbO4 has been studied and discussed with respect to the standard redox potential levels. Our results show that co-doping of Mo and N in BiNbO4 reduces the band gap up to 31.8%, thus making it a potential candidate for the photocatalysis of water for hydrogen production. The relative stability between the mono- and co-doped BiNbO4 materials show that co-doped material is more stable and feasible in comparison to the mono-doped materials.

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mentioning

confidence: 99%

Mo- and N-doped BiNbO4 for photocatalysis applications

Nisar¹,

Wang²,

Pathak³

et al. 2011

Applied Physics Letters

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“…Van der Waals correction of the Grimme’s D2 scheme 66 was considered to compute the non-covalent interaction of multilayer CTFs. The work function was calculated by: φ = V( ∞ ) − E F , where V( ∞ ) and E F are the electrostatic potential in a vacuum region far from the neutral surface and the Fermi energy of the neutral surface system, respectively 67 . The vacuum level was taken as the reference in the calculations of band alignment.…”

Section: Methodsmentioning

confidence: 99%

Forming heterojunction: an effective strategy to enhance the photocatalytic efficiency of a new metal-free organic photocatalyst for water splitting

Bao

et al. 2016

Sci Rep

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Photocatalytic water splitting is a new technology for the conversion and utilization of solar energy and has a potential prospect. One important aspect of enhancing the photocatalytic efficiency is how to improve the electron-hole separation. Up to now, there is still no ideal strategy to improve the electron-hole separation. In this article, for metal-free organic photocatalysts, we propose a good strategy- forming heterojunction, which can effectively improve the electron-hole separation. We provide a metal-free organic photocatalyst g-C12N7H3 for water splitting. The stability of g-C12N7H3 has been investigated, the X-ray diffraction spectra has been simulated. Using first-principles calculations, we have systematically studied the electronic structure, band edge alignment, and optical properties for the g-C12N7H3. The results demonstrated that g-C12N7H3 is a new organocatalyst material for water splitting. In order to enhance the photocatalytic efficiency, we provided four strategies, i.e., multilayer stacking, raising N atoms, forming g-C9N10/g-C12N7H3 heterojunction, and forming graphene/g-C12N7H3 heterojunction. Our research is expected to stimulate experimentalists to further study novel 2D metal-free organic materials as visible light photocatalysts. Our strategies, especially forming heterojunction, will substantially help to enhance the photocatalytic efficiency of metal-free organic photocatalyst.

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“…5.1] [ 56 ] but without referring to the charge quantities as derived from basic calculation [ 13 ]. In the original paper written a decade ago, a simple extrapolative formula was used to calculate the chemical potential change without assuming the Faraday result of the accumulation of charge at the surface only which might be seen as a means of minimizing the free energy of the system; specialists have assumed constant chemical potential in the bulk of the lattice and assumed “infinite” lattices and canceling image charges to compute surface electronic properties [ 57 ] but the assumptions used in these methods may not be very correct, according to some other interpretations [ 58 ]. The charge build up at the surface is a net and not instantaneous experimental result as deduced by Faraday in his very elegant ice pail and other macroscopic experiments where care must be exercised in extrapolation to smaller size and dimensions, and also different geometries.…”

Section: Epiloguementioning

confidence: 99%

Broad Considerations Concerning Electrochemical Electrodes in Primarily Fluid Environments

Jesudason¹

2009

IJMS

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This review is variously a presentation, reflection, synthesis and report with reference to more recent developments of an article – in a journal which has ceased publication – entitled “Some Electrode Theorems with Experimental Corroboration, Inclusive of the Ag/AgCl System” Internet Journal of Chemistry, (http://www.ijc.com), Special Issues: Vol. 2 Article 24 (1999). The results from new lemmas relating charge densities and capacitance in a metallic electrode in equilibrium with an ionic solution are used to explain the data and observed effects due to Esin, Markov, Grahame, Lang and Kohn. Size effects that vary the measured e.m.f. of electrodes due to changes in the electronic chemical potential are demonstrated in experiment and theory implying the need for standardization of electrodes with respect to geometry and size. The widely used Stern modification of the Gouy-Chapman theory is shown to be mostly inapplicable for many of the problems where it is employed. Practical consequences of the current development include the possibility of determining the elusive single-ion activity coefficients of solution ions directly from the expression given by a simplified capacitance theorem, the potential of zero charge and the determination of single ion concentrations of active species in the electrode reactions from cell e.m.f. measurements.

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Density functional calculation of work function using charged slab systems

Cited by 41 publications

References 10 publications

Mo- and N-doped BiNbO4 for photocatalysis applications

Mo- and N-doped BiNbO4 for photocatalysis applications

Forming heterojunction: an effective strategy to enhance the photocatalytic efficiency of a new metal-free organic photocatalyst for water splitting

Broad Considerations Concerning Electrochemical Electrodes in Primarily Fluid Environments

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