First-Principles Prediction of Structures and Properties in Crystals

Hermann, Andreas; Kurzydłowski, Dominik

doi:10.3390/cryst9090463

Cited by 2 publications

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“…Bi 2 O 2 X had a tetragonal structure constituted by the planar covalently bonded oxide layers (Bi 2 O 2 ) sandwiched by nonmetallic coordination elements (Se or S) (Figure S1) such as ((Bi 2 O 2 ) n -Se n ) n . Although the crystal structures of Bi 2 O 2 X were formed, the interface force was the electrostatic interactions caused by the [Bi 2 O 2 ] n 2 n + (positive charge) and [X] n 2 n – (negative charge), posing the weak interaction . The different coordination elements led to the crystal structure with subtle changes (Se (S): I 4/ mmm ( Pnnm ) space group, a = 3.90 (3.85) Å, b = 3.90 (3.89) Å, c = 12.39 (11.97) Å) .…”

Section: Resultsmentioning

confidence: 99%

Effective Breaking of the Fluorocarbon Chain by the Interface Bi₂O₂X···PFOA Complex Strategy via Coordinated Se on Construction of the Internal Photogenerated Carrier Pathway

Fan

et al. 2021

ACS Appl. Mater. Interfaces

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The destruction of perfluorooctanoic acid (PFOA) from outside was inhibited by the "barrel spiral" barrier, but the construction of the photocatalyst−PFOA complex provided a direct attack on photogenerated reactive species (RSs). Here, we investigated the bridging ability of bismuth oxychalcogenide (Bi 2 O 2 X) for constructing an effective photocarrier pathway to PFOA. The experimental results and DFT calculations showed that a more intense internal access of Bi 2 O 2 Se was built via the terminal carboxylate tail, and the weaker electrostatic interaction of Bi−Se bonds helped realize the smaller band gap and slower recombination of photocarriers, thereby inhibiting the invalid annihilation of holes with H 2 O and facilitating the transformation of electrons to O 2 −• . The pseudo-first-order rate coefficient (k obs ) was 2 and 4 times higher than Bi 2 O 2 S and TiO 2 , respectively, showing the outstanding photocatalytic activity of Bi 2 O 2 Se. A broad pH (4−8) adaptability of Bi 2 O 2 Se was observed for defluorination, especially in alkali condition. This new understanding may inspire the development of Secoordinated catalysts.

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Section: Resultsmentioning

confidence: 99%

Effective Breaking of the Fluorocarbon Chain by the Interface Bi₂O₂X···PFOA Complex Strategy via Coordinated Se on Construction of the Internal Photogenerated Carrier Pathway

Fan

et al. 2021

ACS Appl. Mater. Interfaces

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Advances in modelling electron energy loss spectra from first principles

Nicholls

2021

J. Phys. Mater.

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Electron energy loss (EEL) spectroscopy carried out within a (scanning) transmission electron microscope can provide chemical and bonding information with atomic resolution. The information that lies within the spectrum can be difficult to extract, and often reference spectra are used to identify atomic bonding environments. First principles simulations are able to relate features in spectra to atomistic models and are particularly important in the interpretation of spectra where there are no appropriate bulk references, such as those from nanomaterials or interfaces. This paper reviews the recent developments in first principles simulations of EEL spectra and highlights the potential for advances in our understanding of materials.

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First-Principles Prediction of Structures and Properties in Crystals

Abstract: The term “first-principles calculations” is a synonym for the numerical determination of the electronic structure of atoms, molecules, clusters, or materials from ‘first principles’, i [...]

Cited by 2 publications

References 12 publications

Effective Breaking of the Fluorocarbon Chain by the Interface Bi₂O₂X···PFOA Complex Strategy via Coordinated Se on Construction of the Internal Photogenerated Carrier Pathway

Effective Breaking of the Fluorocarbon Chain by the Interface Bi₂O₂X···PFOA Complex Strategy via Coordinated Se on Construction of the Internal Photogenerated Carrier Pathway

Advances in modelling electron energy loss spectra from first principles

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First-Principles Prediction of Structures and Properties in Crystals

Abstract: The term “first-principles calculations” is a synonym for the numerical determination of the electronic structure of atoms, molecules, clusters, or materials from ‘first principles’, i [...]

Cited by 2 publications

References 12 publications

Effective Breaking of the Fluorocarbon Chain by the Interface Bi2O2X···PFOA Complex Strategy via Coordinated Se on Construction of the Internal Photogenerated Carrier Pathway

Effective Breaking of the Fluorocarbon Chain by the Interface Bi2O2X···PFOA Complex Strategy via Coordinated Se on Construction of the Internal Photogenerated Carrier Pathway

Advances in modelling electron energy loss spectra from first principles

Contact Info

Product

Resources

About

Effective Breaking of the Fluorocarbon Chain by the Interface Bi₂O₂X···PFOA Complex Strategy via Coordinated Se on Construction of the Internal Photogenerated Carrier Pathway

Effective Breaking of the Fluorocarbon Chain by the Interface Bi₂O₂X···PFOA Complex Strategy via Coordinated Se on Construction of the Internal Photogenerated Carrier Pathway