scholarly journals On the happiness of ferroelectric surfaces and its role in water dissociation: The example of bismuth ferrite

2021 ◽  
Vol 154 (2) ◽  
pp. 024702
Author(s):  
Ipek Efe ◽  
Nicola A. Spaldin ◽  
Chiara Gattinoni
Keyword(s):  
Bismuth Ferrite ◽  
Water Dissociation ◽  
Ferroelectric Surfaces

A First-Principles Computational Comparison of the Aqueous Anatase TiO2 (001) Interface and the Disordered, Fluorinated TiO2 Interface

2018 ◽  
Author(s):  
Kyle Reeves ◽  
Damien Dambournet ◽  
Christel Laberty-Robert ◽  
Rodolphe Vuilleumier ◽  
Mathieu Salanne
Keyword(s):  
Density Of States ◽  
Density Functional ◽  
Water Dissociation ◽  
Water Molecules ◽  
Chemical Doping ◽  
Charge Balance ◽  
Functional Theory ◽  
Adsorption Of Water ◽  
Properties Of Materials ◽  
Computational Comparison

Chemical doping and other surface modifications have been used to engineer the bulk properties of materials, but their influence on the surface structure and consequently the surface chemistry are often unknown. Previous work has been successful in fluorinating anatase TiO<sub>2</sub> with charge balance achieved via the introduction of Ti vacancies rather than the reduction of Ti. Our work here investigates the interface between this fluorinated titanate with cationic vacancies and a<br>monolayer of water via density functional theory based molecular dynamics. We compute the projected density of states for only those atoms at the interface and for those states that fall within 1eV of the Fermi energy for various steps throughout the simulation, and we determine that the<br>variation in this representation of the density of states serves as a reasonable tool to anticipate where surfaces are most likely to be reactive. In particular, we conclude that water dissociation at the surface is the main mechanism that influences the anatase (001) surface whereas the change in<br>the density of states at the surface of the fluorinated structure is influenced primarily through the adsorption of water molecules at the surface.

A First-Principles Computational Comparison of the Aqueous Anatase TiO2 (001) Interface and the Disordered, Fluorinated TiO2 Interface

2018 ◽  
Author(s):  
Kyle Reeves ◽  
Damien Dambournet ◽  
Christel Laberty-Robert ◽  
Rodolphe Vuilleumier ◽  
Mathieu Salanne
Keyword(s):  
Density Of States ◽  
Density Functional ◽  
Water Dissociation ◽  
Water Molecules ◽  
Chemical Doping ◽  
Charge Balance ◽  
Functional Theory ◽  
Adsorption Of Water ◽  
Properties Of Materials ◽  
Computational Comparison

Chemical doping and other surface modifications have been used to engineer the bulk properties of materials, but their influence on the surface structure and consequently the surface chemistry are often unknown. Previous work has been successful in fluorinating anatase TiO<sub>2</sub> with charge balance achieved via the introduction of Ti vacancies rather than the reduction of Ti. Our work here investigates the interface between this fluorinated titanate with cationic vacancies and a<br>monolayer of water via density functional theory based molecular dynamics. We compute the projected density of states for only those atoms at the interface and for those states that fall within 1eV of the Fermi energy for various steps throughout the simulation, and we determine that the<br>variation in this representation of the density of states serves as a reasonable tool to anticipate where surfaces are most likely to be reactive. In particular, we conclude that water dissociation at the surface is the main mechanism that influences the anatase (001) surface whereas the change in<br>the density of states at the surface of the fluorinated structure is influenced primarily through the adsorption of water molecules at the surface.

Ti3C2-MXene/Bismuth Ferrite Nanohybrids for Efficient Degradation of Organic Dye and Colorless Pollutant

2019 ◽  
Author(s):  
Ayesha Tariq ◽  
M. Abdullah Iqbal ◽  
S. Irfan Ali ◽  
Muhammad Z. Iqbal ◽  
Deji Akinwande ◽  
...  
Keyword(s):  
Surface Area ◽  
Low Cost ◽  
Bismuth Ferrite ◽  
Organic Dye ◽  
Two Dimensional ◽  
Electron Hole ◽  
Photocatalytic Application ◽  
Electron Hole Pair ◽  
Pair Generation ◽  
Photocatalytic Applications

<p>Nanohybrids, made up of Bismuth ferrites/Carbon allotropes, are extensively used in photocatalytic applications nowadays. Our work proposes a nanohybrid system composed of Bismuth ferrite nanoparticles with two-dimensional (2D) MXene sheets namely, the BiFeO<sub>3</sub> (BFO)/Ti<sub>3</sub>C<sub>2</sub> (MXene) nanohybrid for enhanced photocatalytic activity. We have fabricated the BFO/MXene nanohybrid using simple and low cost double solvent solvothermal method. The SEM and TEM images show that the BFO nanoparticles were attached onto the MXene surface and in the inter-layers of two-dimensional (2D) MXene sheets. The photocatalytic application is tested for the visible light irradiation which showed the highest efficiency among all pure-BFO based photocatalysts, i.e. 100% degradation in 42 min for organic dye (Congo Red) and colorless aqueous pollutant (acetophenone) in 150 min, respectively. The present BFO-based hybrid system exhibited the large surface area of 147 m<sup>2</sup>g<sup>-1</sup>measured via Brunauer-Emmett-Teller (BET) sorption-desorption technique, and is found to be largest among BFO and its derivatives. Also, the photoluminescence (PL) spectra indicate large electron-hole pair generation. Fast and efficient degradation of organic molecules is supported by both factors; larger surface area and lower electron-hole recombination rate. The BFO/MXene nanohybrid presented here is a highly efficient photocatalyst compared to other nanostructures based on pure BiFeO<sub>3</sub> which makes it a promising candidate for many future applications.</p>

scholarly journals Plutonium complexes in water: new approach to ab initio modeling

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Mikhail V. Ryzhkov ◽  
Andrei N. Enyashin ◽  
Bernard Delley
Keyword(s):  
Quantitative Estimation ◽  
Water Solution ◽  
Geometry Optimization ◽  
Model Potential ◽  
Water Dissociation ◽  
New Approach ◽  
Molecular Systems ◽  
Screening Model ◽  
Solvent Environment ◽  
Structure Calculations

Abstract Geometry optimization and the electronic structure calculations of Pu Z+ complexes (Z = 3–6) in water solution have been performed, within the framework of the DMol3 and Relativistic Discrete-Variational (RDV) methods. For the simulation of Pu Z+ molecular environment in aqueous solution we used 22 and 32 water molecules randomly distributed around cation. To model the effect of bulk solvent environment we used COSMO (Conductor-like Screening Model) potential for water (ε = 78.54). The obtained results showed that this approach allows the modeling of water dissociation and the formation of hydrolysis products. Our previously suggested scheme for the calculation of interaction energies between selected fragments of multi-molecular systems provides the quantitative estimation of the interaction strengths between plutonium in various oxidation states and each ligand in the first and second coordination shells in water solution.

Topographic characterization of (Zr, Mn) co‐doped bismuth ferrite thin film surfaces

2021 ◽  
Author(s):  
Ştefan Ţălu ◽  
Arumugasamy Sathiya Priya ◽  
Deivasigamani Geetha
Keyword(s):  
Thin Film ◽  
Bismuth Ferrite ◽  
Co Doped

Accelerating water dissociation kinetics of Ni3N by tuning interfacial orbital coupling

Nano Research ◽  
2021 ◽  
Author(s):  
Yishang Wu ◽  
Yufang Xie ◽  
Shuwen Niu ◽  
Yipeng Zang ◽  
Jinyan Cai ◽  
...  
Keyword(s):  
Water Dissociation ◽  
Dissociation Kinetics ◽  
Kinetics Of

scholarly journals Layer and spontaneous polarizations in perovskite oxides and their interplay in multiferroic bismuth ferrite

2021 ◽  
Vol 154 (15) ◽  
pp. 154702
Author(s):  
Nicola A. Spaldin ◽  
Ipek Efe ◽  
Marta D. Rossell ◽  
Chiara Gattinoni
Keyword(s):  
Bismuth Ferrite ◽  
Perovskite Oxides

Magnetodielectric properties of nanodisc bismuth ferrite grown within Na-4 mica nanochannels

2010 ◽  
Vol 108 (11) ◽  
pp. 114306 ◽  
Author(s):  
Partha Hajra ◽  
Mrinal Pal ◽  
Anindya Datta ◽  
Dipankar Chakravorty ◽  
Vyacheslav Meriakri ◽  
...  
Keyword(s):  
Bismuth Ferrite
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