Surface modeling of photocatalytic materials for water splitting

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...

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

Journal of Materials Chemistry A ◽

10.1039/c6ta03659g ◽

2016 ◽

Vol 4 (29) ◽

pp. 11498-11506 ◽

Cited By ~ 31

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.

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

Physical Chemistry Chemical Physics ◽

10.1039/d1cp02513a ◽

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)...

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

Physical Chemistry Chemical Physics ◽

10.1039/d0cp01394c ◽

2020 ◽

Vol 22 (18) ◽

pp. 10295-10304 ◽

Cited By ~ 1

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).

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

Physical Chemistry Chemical Physics ◽

10.1039/c5cp01489a ◽

2015 ◽

Vol 17 (34) ◽

pp. 22179-22186 ◽

Cited By ~ 22

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).

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The Damping Term, from First Principles

10.1093/oso/9780198788669.003.0006 ◽

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.

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

Physical Chemistry Chemical Physics ◽

10.1039/d0cp05234e ◽

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...

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Two-dimensional g-C3N4/Ti2CO2 heterostructure as a direct Z-scheme photocatalyst for water splitting: A hybrid density functional theory investigation

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2021.114872 ◽

2021 ◽

pp. 114872

Author(s):

X. Liu ◽

W. Kang ◽

L. Qi ◽

J. Zhao ◽

Y. Wang ◽

...

Keyword(s):

Density Functional Theory ◽

Water Splitting ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Two Dimensional ◽

Functional Theory ◽

Hybrid Density Functional

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Adsorption of the Gas Molecules (NH3, C2H6O, C3H6O, CO, H2S) on noble metal (Ag, Au, Pt, Pd, Ru)–Doped MoSe2 Monolayer: A First-Principles Study

New Journal of Chemistry ◽

10.1039/d1nj01705e ◽

2021 ◽

Author(s):

Lanjuan Zhou ◽

Sujing Yu ◽

Yan Yang ◽

Qi Li ◽

Tingting Li ◽

...

Keyword(s):

Density Functional Theory ◽

Noble Metal ◽

First Principles ◽

Density Functional ◽

Noble Metals ◽

Gas Sensing ◽

Functional Theory ◽

First Principles Study ◽

Gas Molecules ◽

Sensing Performance

In this paper, the effects of five noble metals (Au, Pt, Pd, Ag, Ru) doped MoSe2 on improving gas sensing performance were predicted through density functional theory (DFT) based on...

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Geometric, electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters: A first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/d0cp05642a ◽

2021 ◽

Author(s):

Wei-Feng Xie ◽

Hao-Ran Zhu ◽

Shi-Hao Wei

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

First Principles ◽

Density Functional ◽

Inverse Design ◽

Functional Theory ◽

First Principles Study

The structural evolutions and electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters are investigated by using the first$-$principles methods based on density functional theory (DFT). We use Inverse design of materials by...

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Tuning the optoelectronic properties of hematite with rhodium doping for photoelectrochemical water splitting using density functional theory approach

Scientific Reports ◽

10.1038/s41598-020-78824-y ◽

2021 ◽

Vol 11 (1) ◽

Author(s):

Abdur Rauf ◽

Muhammad Adil ◽

Shabeer Ahmad Mian ◽

Gul Rahman ◽

Ejaz Ahmed ◽

...

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Optical Absorption ◽

Water Splitting ◽

Density Functional ◽

Formation Energy ◽

Visible Region ◽

Photoelectrochemical Water Splitting ◽

Theory Approach ◽

Functional Theory

AbstractHematite (Fe2O3) is one of the best candidates for photoelectrochemical water splitting due to its abundance and suitable bandgap. However, its efficiency is mostly impeded due to the intrinsically low conductivity and poor light absorption. In this study, we targeted this intrinsic behavior to investigate the thermodynamic stability, photoconductivity and optical properties of rhodium doped hematite using density functional theory. The calculated formation energy of pristine and rhodium doped hematite was − 4.47 eV and − 5.34 eV respectively, suggesting that the doped material is thermodynamically more stable. The DFT results established that the bandgap of doped hematite narrowed down to the lower edge (1.61 eV) in the visible region which enhanced the optical absorption and photoconductivity of the material. Moreover, doped hematite has the ability to absorb a broad spectrum (250–800) nm. The enhanced optical absorption boosted the photocurrent and incident photon to current efficiency. The calculated results also showed that the incorporation of rhodium in hematite induced a redshift in optical properties.

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