scholarly journals Designing an active Ta3N5 photocatalyst for H2 and O2 evolution reactions by specific exposed facet engineering: a first-principles study

2020 ◽  
Vol 22 (18) ◽  
pp. 10295-10304 ◽  
Author(s):  
Moussab Harb ◽  
Luigi Cavallo ◽  
Jean-Marie Basset
Keyword(s):  
Density Functional Theory ◽  
Water Splitting ◽  
First Principles ◽  
Density Functional ◽  
O2 Evolution ◽  
Hybrid Functional ◽  
Functional Theory ◽  
Native Defects ◽  
Exposed Facet ◽  
Exposed Facets

The effects of native defects and exposed facets on the thermodynamic stability and photocatalytic characteristics of Ta3N5 for water splitting are studied by applying accurate quantum computations on the basis of density functional theory (DFT) with the range-separated hybrid functional (HSE06).

Understanding the advantage of hexagonal WO3 as an efficient photoanode for solar water splitting: a first-principles perspective

2016 ◽  
Vol 4 (29) ◽  
pp. 11498-11506 ◽  
Author(s):  
Taehun Lee ◽  
Yonghyuk Lee ◽  
Woosun Jang ◽  
Aloysius Soon
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Water Splitting ◽  
Anode Material ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Good Alternative ◽  
Functional Theory ◽  
Solar Water Splitting

Using first-principles density-functional theory calculations, we investigate the advantage of using h-WO3 (and its surfaces) over the larger band gap γ-WO3 phase for the anode in water splitting. We demonstrate that h-WO3 is a good alternative anode material for optimal water splitting efficiencies.

Prediction of Beryllium Clusters from First Principles: Be17 as a Promising New Material for Water Splitting

2021 ◽  
Author(s):  
Behnaz Abyaz ◽  
Zabiollah Mahdavifar ◽  
Georg Schreckenbach ◽  
Yang Gao
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Water Splitting ◽  
First Principles ◽  
Density Functional ◽  
Global Minimum ◽  
Functional Theory ◽  
New Material ◽  
Universal Structure

Evolutionary searches using the USPEX method (Universal Structure Predictor: Evolutionary Xtallography) combined with density functional theory (DFT) calculations were performed to obtain the global minimum structures of beryllium (Ben, n=3-25)...

Hybrid functional calculations of electronic and thermoelectric properties of GaS, GaSe, and GaTe monolayers

2018 ◽  
Vol 20 (45) ◽  
pp. 28575-28582 ◽  
Author(s):  
Bhagwati Prasad Bahuguna ◽  
L. K. Saini ◽  
Rajesh O. Sharma ◽  
Brajesh Tiwari
Keyword(s):  
Density Functional Theory ◽  
Transport Equation ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Density Functional ◽  
Boltzmann Transport Equation ◽  
Boltzmann Transport ◽  
Hybrid Functional ◽  
Functional Theory

We have investigated the structural, electronic and thermoelectric properties of GaS, GaSe and GaTe monolayers based on the first-principles approach by using density functional theory and the semi-classical Boltzmann transport equation.

Surface modeling of photocatalytic materials for water splitting

2021 ◽  
Author(s):  
Chunyang Zhang ◽  
Guijun Chen ◽  
Yitao Si ◽  
Maochang Liu
Keyword(s):  
Density Functional Theory ◽  
Water Splitting ◽  
First Principles ◽  
Density Functional ◽  
Photocatalytic Property ◽  
Surface Modeling ◽  
Atomic Level ◽  
Functional Theory ◽  
Surface Configuration ◽  
Photocatalytic Reactions

Photocatalyst surface is central to photocatalytic reactions. The challenge is to explicitly understand both the surface configuration and the structure-dependent photocatalytic property at the atomic level. First-principles density functional theory...

scholarly journals First-principles comparative study of perfect and defective CsPbX3 (X = Br, I) crystals

2020 ◽  
Vol 22 (7) ◽  
pp. 3914-3920 ◽  
Author(s):  
R. A. Evarestov ◽  
E. A. Kotomin ◽  
A. Senocrate ◽  
R. K. Kremer ◽  
J. Maier
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Comparative Study ◽  
First Principles ◽  
Density Functional ◽  
Hybrid Functional ◽  
Functional Theory ◽  
Atomic And Electronic Structure

This paper presents first principles Density Functional Theory hybrid functional calculations of the atomic and electronic structure of perfect CsPbI3, CsPbBr3 and CsPbCl3 crystals, as well as defective CsPbI3 and CsPbBr3 crystals.

(Ti/Zr,N) codoped hematite for enhancing the photoelectrochemical activity of water splitting

2015 ◽  
Vol 17 (34) ◽  
pp. 22179-22186 ◽  
Author(s):  
Haijun Pan ◽  
Xiangying Meng ◽  
Dongyan Liu ◽  
Song Li ◽  
Gaowu Qin
Keyword(s):  
Density Functional Theory ◽  
Photocatalytic Activity ◽  
Water Splitting ◽  
First Principles ◽  
Density Functional ◽  
Theoretical Study ◽  
First Principles Calculations ◽  
Photoelectrochemical Activity ◽  
Functional Theory

In this theoretical study, first-principles calculations were carried out to explore the photocatalytic activity of cation (Ti or Zr) and anion (N) compensated codoped hematite based on density functional theory (DFT).

First-Principles Study of N Impurities in SiC Polytypes

1998 ◽  
Vol 510 ◽  
Author(s):  
W. Windl ◽  
A. A. Demkov
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Binding Energies ◽  
Functional Theory ◽  
Native Defects ◽  
High Binding ◽  
Interstitial Defects ◽  
Formation Energies

AbstractWe investigate theoretically the energetics of nitrogen impurities in β-SiC, their geometrical relaxation, and electronic properties. We find that density-functional theory is able to calculate donor-ionization energies accurately once large enough simulation cells are used. For neutral interstitial defects, we find that configurations where N is three-fold coordinated have very low formation energies and high binding energies with the involved native defects. At the same time, such configurations introduce deep levels into the gap which may result in a non-activation of the donor

The Damping Term, from First Principles

2017 ◽  
Author(s):  
Olle Eriksson ◽  
Anders Bergman ◽  
Lars Bergqvist ◽  
Johan Hellsvik
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Spin Dynamics ◽  
Damping Term ◽  
Functional Theory ◽  
Basic Principles ◽  
Sham Equation ◽  
Damping Parameter ◽  
Simulation Cell

In the previous chapters we described the basic principles of density functional theory, gave examples of how accurate it is to describe static magnetic properties in general, and derived from this basis the master equation for atomistic spin-dynamics; the SLL (or SLLG) equation. However, one term was not described in these chapters, namely the damping parameter. This parameter is a crucial one in the SLL (or SLLG) equation, since it allows for energy and angular momentum to dissipate from the simulation cell. The damping parameter can be evaluated from density functional theory, and the Kohn-Sham equation, and it is possible to determine its value experimentally. This chapter covers in detail the theoretical aspects of how to calculate theoretically the damping parameter. Chapter 8 is focused, among other things, on the experimental detection of the damping, using ferromagnetic resonance.

scholarly journals Electron-phonon interaction in In-induced √7 ×√3 structures on Si(111) from first-principles

2021 ◽  
Author(s):  
I. Yu. Sklyadneva ◽  
Rolf Heid ◽  
Pedro Miguel Echenique ◽  
Evgueni Chulkov
Keyword(s):  
Density Functional Theory ◽  
Double Layer ◽  
First Principles ◽  
Linear Response ◽  
Density Functional ◽  
Single Layer ◽  
Phonon Interaction ◽  
Functional Theory ◽  
Electron Phonon Interaction ◽  
The Density Functional Theory

Electron-phonon interaction in the Si(111)-supported rectangular √(7 ) ×√3 phases of In is investigated within the density-functional theory and linear-response. For both single-layer and double-layer √(7 ) ×√3 structures, it...

Sign in / Sign up

Export Citation Format

Share Document