Computational modeling of self-trapped electrons in rutile TiO2

2015 ◽  
Vol 17 (44) ◽  
pp. 29949-29957 ◽  
Author(s):  
Likai Yan ◽  
Justin E. Elenewski ◽  
Wei Jiang ◽  
Hanning Chen
Keyword(s):  
Density Functional Theory ◽  
Computational Modeling ◽  
Density Functional ◽  
Valence Bond ◽  
Functional Theory ◽  
Rutile Tio2 ◽  
Trapped Electrons

Anionic polaron migration in rutile TiO2 is modeled by the valence bond representation in conjunction with the constrained density functional theory.

scholarly journals An Amberlite IRA-400 Cl− ion-exchange resin modified with Prosopis juliflora seeds as an efficient Pb2+ adsorbent: adsorption, kinetics, thermodynamics, and computational modeling studies by density functional theory

RSC Advances ◽  
2021 ◽  
Vol 11 (8) ◽  
pp. 4478-4488
Author(s):  
Sivaprakasam Anbazhagan ◽  
Venugopal Thiruvengadam ◽  
Anandhakumar Sukeri
Keyword(s):  
Density Functional Theory ◽  
Ion Exchange ◽  
Computational Modeling ◽  
Removal Efficiency ◽  
Adsorption Kinetics ◽  
Density Functional ◽  
Exchange Resin ◽  
Ion Exchange Resin ◽  
Prosopis Juliflora ◽  
Functional Theory

We have demonstrated a high Pb2+ removal efficiency (73.45%) from wastewater using a Prosopis juliflora-seed-modified Amberlite IRA-400 Cl− ion-exchange resin (SMA resin).

Theoretical first step towards an understanding of the uranyl ion sorption on the rutile TiO2(110) face: A DFT periodic and cluster study

2006 ◽  
Vol 94 (9-11) ◽  
Author(s):  
H. Perron ◽  
C. Domain ◽  
Jerome Roques ◽  
R. Drot ◽  
E. Simoni ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Uranyl Ion ◽  
Dft Study ◽  
Functional Theory ◽  
Rutile Tio2 ◽  
Ion Sorption ◽  
First Results ◽  
Cluster Density

First results of a periodic and cluster Density Functional Theory (DFT) study of the uranyl ion (UO

scholarly journals Annealing effects on the structural and dielectric properties of (Nb + In) co-doped rutile TiO2 ceramics

RSC Advances ◽  
2019 ◽  
Vol 9 (15) ◽  
pp. 8364-8368 ◽  
Author(s):  
Lanling Zhao ◽  
Jun Wang ◽  
Zhigang Gai ◽  
Jichao Li ◽  
Jian Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dielectric Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Rutile Tio2 ◽  
Annealing Effects ◽  
Co Doped

Density functional theory calculations were conducted to investigate the electronic structures of rutile Ti16O32, Ti13Nb2InO32, and Ti13Nb2InO31 systems.

A density functional theory study of atomic steps on stoichiometric rutile TiO2(110)

2013 ◽  
Vol 139 (23) ◽  
pp. 234704 ◽  
Author(s):  
Jess Stausholm-Møller ◽  
Henrik Høgh Kristoffersen ◽  
Umberto Martinez ◽  
Bjørk Hammer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Atomic Steps ◽  
Rutile Tio2

Electronic structure and photoabsorption of Ti3+ ions in reduced anatase and rutile TiO2

2018 ◽  
Vol 20 (26) ◽  
pp. 17658-17665 ◽  
Author(s):  
Bo Wen ◽  
Qunqing Hao ◽  
Wen-Jin Yin ◽  
Le Zhang ◽  
Zhiqiang Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Rutile Tio2 ◽  
Two Photon

We have used two-photon photoemission (2PPE) spectroscopy and first-principles density functional theory calculations to investigate the electronic structure and photoabsorption of the reduced anatase TiO2(101) and rutile TiO2(110) surfaces.

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