Effect of Hubbard parameter and semi-empirical van der Waals correction on benzene adsorption over anatase TiO2 (1 0 1) surface-Reference-Cited by-同舟云学术

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Effect of Hubbard parameter and semi-empirical van der Waals correction on benzene adsorption over anatase TiO2 (1 0 1) surface

Published:2019-09 Issue: Volume:1164 Page:112552
ISSN:2210-271X
Container-title:Computational and Theoretical Chemistry
language:en
Short-container-title:Computational and Theoretical Chemistry

Author:

Olinto da Silva Gustavo,Martins João B.L.

Funder

FAPDF

CNPq

CAPES

CENAPAD/SP

UnB/FINEP Institute of Chemistry Computational Centre

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Biochemistry

Reference39 articles.

1. Passivated co-doping approach to bandgap narrowing of titanium dioxide with enhanced photocatalytic activity;Na Phattalung;Appl. Catal. B Environ.,2017

2. Enhanced photocatalytic performance of anatase TiO2 substitutionally co-doped with La and N;Huang;Sol. Energy Mater. Sol. Cells.,2017

3. DFT-D study of adsorption of diaminoethane and propylamine molecules on anatase (101) TiO2 surface;Hemeryck;Appl. Surf. Sci.,2017

4. Comparison of standard DFT and Hubbard-DFT methods in structural and electronic properties of TiO2 polymorphs and H-titanate ultrathin sheets for DSSC application;German;Appl. Surf. Sci.,2018

5. Adsorption of benzene over the rutile TiO 2 (110) surfaces: a theoretical study;Neto;Phys. Status Solidi.,2010

Cited by 6 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. A systematic DFT study of structure and electronic properties of titanium dioxide;Journal of Computational Chemistry;2024-05-24

2. Elucidation of polyethylene glycol adsorption at the solid–H₂O(l) interfaces of anatase TiO₂(101) using density functional theory and molecular dynamics simulations;Journal of Materials Chemistry A;2024

3. Density functional theory investigation of Pr adsorption on the anatase TiO2(101) surface for photovoltaic applications;Applied Surface Science;2023-03

4. Characterisation of oxygen defects and nitrogen impurities in TiO2 photocatalysts using variable-temperature X-ray powder diffraction;Nature Communications;2021-01-28

5. Computational Models of (001) Faceted Anatase TiO 2 Nanoparticles;Journal of Chemical Technology & Biotechnology;2020-03-05

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