A periodic DFT study on binding of Pd, Pt and Au on the anatase TiO2 (001) surface and adsorption of CO on the TiO2 surface-supported Pd, Pt and Au

Raina Wanbayor; Vithaya Ruangpornvisuti

doi:10.1016/j.apsusc.2011.11.085

A periodic DFT study on binding of Pd, Pt and Au on the anatase TiO2 (001) surface and adsorption of CO on the TiO2 surface-supported Pd, Pt and Au

Applied Surface Science ◽

10.1016/j.apsusc.2011.11.085 ◽

2012 ◽

Vol 258 (7) ◽

pp. 3298-3301 ◽

Cited By ~ 35

Author(s):

Raina Wanbayor ◽

Vithaya Ruangpornvisuti

Keyword(s):

Anatase Tio2 ◽

Dft Study ◽

Tio2 Surface ◽

Adsorption Of Co ◽

Periodic Dft ◽

Supported Pd

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The effect of anatase TiO2 surface structure on the behavior of ethanol adsorption and its initial dissociation step: A DFT study

Applied Surface Science ◽

10.1016/j.apsusc.2015.06.059 ◽

2015 ◽

Vol 353 ◽

pp. 150-157 ◽

Cited By ~ 27

Author(s):

Riguang Zhang ◽

Zhixue Liu ◽

Lixia Ling ◽

Baojun Wang

Keyword(s):

Surface Structure ◽

Anatase Tio2 ◽

Dft Study ◽

Tio2 Surface ◽

Ethanol Adsorption ◽

Dissociation Step

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Adsorption of CO, H2, N2O, NH3 and CH4 on the anatase TiO2 (001) and (101) surfaces and their competitive adsorption predicted by periodic DFT calculations

Materials Chemistry and Physics ◽

10.1016/j.matchemphys.2010.07.043 ◽

2010 ◽

Vol 124 (1) ◽

pp. 720-725 ◽

Cited By ~ 52

Author(s):

Raina Wanbayor ◽

Vithaya Ruangpornvisuti

Keyword(s):

Dft Calculations ◽

Competitive Adsorption ◽

Anatase Tio2 ◽

Adsorption Of Co ◽

Periodic Dft Calculations ◽

Periodic Dft

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Adsorption of hydrogen molecule on noble metal doped on oxygen-vacancy defect of anatase TiO2(101) surface: Periodic DFT study

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2017.04.251 ◽

2017 ◽

Vol 42 (30) ◽

pp. 19106-19113 ◽

Cited By ~ 14

Author(s):

Raina Panta ◽

Vithaya Ruangpornvisuti

Keyword(s):

Oxygen Vacancy ◽

Noble Metal ◽

Hydrogen Molecule ◽

Vacancy Defect ◽

Anatase Tio2 ◽

Dft Study ◽

Adsorption Of Hydrogen ◽

Metal Doped ◽

Periodic Dft

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The adsorption characteristics and degradation mechanism of tinidazole on an anatase TiO2 surface: a DFT study

RSC Advances ◽

10.1039/c9ra06665a ◽

2020 ◽

Vol 10 (4) ◽

pp. 2104-2112

Author(s):

Qiaoqiao Qin ◽

Haichuan Qin ◽

Kai Li ◽

Ruolan Tan ◽

Xiangyang Liu ◽

...

Keyword(s):

Aqueous Solution ◽

Density Functional Theory ◽

Density Functional ◽

Degradation Mechanism ◽

Anatase Tio2 ◽

Dft Study ◽

Tio2 Surface ◽

Functional Theory ◽

Adsorption Characteristics

The adsorption characteristics and degradation mechanism of tinidazole on TiO2(101) and (001) surfaces under vacuum and aqueous solution conditions were studied by density functional theory (DFT).

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A DFT study of the acid–base properties of anatase TiO2 and tetragonal ZrO2 by adsorption of CO and CO2 probe molecules

Surface Science ◽

10.1016/j.susc.2016.02.008 ◽

2016 ◽

Vol 652 ◽

pp. 163-171 ◽

Cited By ~ 35

Author(s):

Hsin-Yi Tiffany Chen ◽

Sergio Tosoni ◽

Gianfranco Pacchioni

Keyword(s):

Anatase Tio2 ◽

Dft Study ◽

Tetragonal Zro2 ◽

Probe Molecules ◽

Acid Base ◽

Adsorption Of Co ◽

Base Properties

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A periodic DFT study of water and ammonia adsorption on anatase TiO2 (001) slab

Surface Science ◽

10.1016/j.susc.2010.03.016 ◽

2010 ◽

Vol 604 (11-12) ◽

pp. 1029-1033 ◽

Cited By ~ 55

Author(s):

Rezan Erdogan ◽

Olus Ozbek ◽

Isik Onal

Keyword(s):

Anatase Tio2 ◽

Dft Study ◽

Ammonia Adsorption ◽

Periodic Dft

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A Combined Bond-Valence and Periodic DFT Study of the Active Sites in M1 Phase of MoVTeNbO Composite Oxide Catalyst

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.00415 ◽

2010 ◽

Vol 31 (10) ◽

pp. 1286-1292

Author(s):

Yihan ZHU ◽

Weimin LU ◽

Xue DONG ◽

Yang WANG ◽

Fei MA

Keyword(s):

Active Sites ◽

Oxide Catalyst ◽

Bond Valence ◽

Dft Study ◽

M1 Phase ◽

Composite Oxide ◽

Periodic Dft

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Understanding the Reactivity and Basicity of Zeolites: A Periodic DFT Study of the Disproportionation of N2O4 on Alkali-Cation-Exchanged Zeolite Y

Chemistry - A European Journal ◽

10.1002/chem.200701799 ◽

2008 ◽

Vol 14 (17) ◽

pp. 5168-5177 ◽

Cited By ~ 26

Author(s):

Pierre Mignon ◽

Evgeny A. Pidko ◽

Rutger A. Van Santen ◽

Paul Geerlings ◽

Robert A. Schoonheydt

Keyword(s):

Zeolite Y ◽

Alkali Cation ◽

Dft Study ◽

Periodic Dft

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DFT study on the reaction mechanisms behind the catalytic oxidation of benzyl alcohol into benzaldehyde by O2 over anatase TiO2 surfaces with hydroxyl groups: Role of visible-light irradiation

Applied Catalysis B Environmental ◽

10.1016/j.apcatb.2015.01.035 ◽

2015 ◽

Vol 170-171 ◽

pp. 135-143 ◽

Cited By ~ 35

Author(s):

Hisayoshi Kobayashi ◽

Shinya Higashimoto

Keyword(s):

Visible Light ◽

Benzyl Alcohol ◽

Catalytic Oxidation ◽

Visible Light Irradiation ◽

Reaction Mechanisms ◽

Anatase Tio2 ◽

Light Irradiation ◽

Dft Study ◽

Hydroxyl Groups

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Acetylene and Ethylene Adsorption on a β-Mo2C(100) Surface: A Periodic DFT Study on the Role of C- and Mo-Terminations for Bonding and Hydrogenation Reactions

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b05442 ◽

2017 ◽

Vol 121 (36) ◽

pp. 19786-19795 ◽

Cited By ~ 11

Author(s):

Carlos Jimenez-Orozco ◽

Elizabeth Florez ◽

Andres Moreno ◽

Ping Liu ◽

José A. Rodriguez

Keyword(s):

Dft Study ◽

Ethylene Adsorption ◽

Hydrogenation Reactions ◽

Periodic Dft

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