Structure and reactivity of a water-covered anatase TiO2(001) surface

Xiufeng Lang; Yanhong Liang; Jing Zhang; Lei Li; Liqin Cao; Hongsheng Zhang

doi:10.1039/c9cp05409j

Structure and reactivity of a water-covered anatase TiO2(001) surface

Physical Chemistry Chemical Physics ◽

10.1039/c9cp05409j ◽

2020 ◽

Vol 22 (3) ◽

pp. 1371-1380 ◽

Cited By ~ 2

Author(s):

Xiufeng Lang ◽

Yanhong Liang ◽

Jing Zhang ◽

Lei Li ◽

Liqin Cao ◽

...

Keyword(s):

First Principles ◽

Water Adsorption ◽

Anatase Tio2 ◽

First Principles Calculations

We systematically studied water adsorption and oxidation on the unreconstructed TiO2(001) surface using first-principles calculations.

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Hydrogen evolution/spillover effect of single cobalt atom on anatase TiO2 from first-principles calculations

Applied Surface Science ◽

10.1016/j.apsusc.2020.147831 ◽

2021 ◽

Vol 536 ◽

pp. 147831

Author(s):

Kang Yang ◽

Gang Zhou

Keyword(s):

Hydrogen Evolution ◽

First Principles ◽

Spillover Effect ◽

Cobalt Atom ◽

Anatase Tio2 ◽

First Principles Calculations

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First principles calculations of electronic and optical properties of Mo and C co-doped anatase TiO2

Applied Physics A ◽

10.1007/s00339-014-8433-0 ◽

2014 ◽

Vol 117 (2) ◽

pp. 831-839 ◽

Cited By ~ 10

Author(s):

H. X. Zhu ◽

J.-M. Liu

Keyword(s):

Optical Properties ◽

First Principles ◽

Anatase Tio2 ◽

First Principles Calculations ◽

Electronic And Optical Properties ◽

Co Doped

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Effects of oxygen vacancy on 3d transition-metal doped anatase TiO2: First principles calculations

Chemical Physics Letters ◽

10.1016/j.cplett.2016.01.040 ◽

2016 ◽

Vol 647 ◽

pp. 36-41 ◽

Cited By ~ 19

Author(s):

Ya Fei Zhao ◽

Can Li ◽

Song Lu ◽

Li Jin Yan ◽

Yin Yan Gong ◽

...

Keyword(s):

Transition Metal ◽

Oxygen Vacancy ◽

First Principles ◽

Anatase Tio2 ◽

First Principles Calculations ◽

Metal Doped

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First-principles calculations on Hg-doped anatase TiO2 with and without O vacancy

Solid State Communications ◽

10.1016/j.ssc.2013.04.017 ◽

2013 ◽

Vol 165 ◽

pp. 15-18 ◽

Cited By ~ 8

Author(s):

S.K. Zheng ◽

Guohao Wu ◽

Lei Liu

Keyword(s):

First Principles ◽

Anatase Tio2 ◽

First Principles Calculations ◽

O Vacancy

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First-principles calculations on electronic structures of Zn adsorbed on the anatase TiO2 (101) surface having oxygen vacancy and hydroxyl groups

Acta Physica Sinica ◽

10.7498/aps.62.187101 ◽

2013 ◽

Vol 62 (18) ◽

pp. 187101

Author(s):

Ma Li-Sha ◽

Zhang Qian-Cheng ◽

Cheng Lin

Keyword(s):

Oxygen Vacancy ◽

First Principles ◽

Electronic Structures ◽

Anatase Tio2 ◽

Hydroxyl Groups ◽

First Principles Calculations

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First-principles calculations of water adsorption on perfect and defect WO3(0 0 1)

Computational Materials Science ◽

10.1016/j.commatsci.2018.04.056 ◽

2018 ◽

Vol 150 ◽

pp. 484-490 ◽

Cited By ~ 8

Author(s):

Le Zhang ◽

Bo Wen ◽

Ya-Nan Zhu ◽

Ziwei Chai ◽

Xueguang Chen ◽

...

Keyword(s):

First Principles ◽

Water Adsorption ◽

First Principles Calculations

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Electronic structure of Gd/N co-doped anatase TiO2 by first-principles calculations

Ceramics International ◽

10.1016/j.ceramint.2015.06.129 ◽

2015 ◽

Vol 41 (10) ◽

pp. 13861-13866 ◽

Cited By ~ 7

Author(s):

S.K. Zheng ◽

Yi Wu ◽

Mingju Zhang ◽

Wenming Li ◽

Xiaobing Yan

Keyword(s):

Electronic Structure ◽

First Principles ◽

Anatase Tio2 ◽

First Principles Calculations ◽

Co Doped

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First-Principles Calculations on Electronic Structures of N/V-Doped and N-V-Dodoped Anatase TiO2(101) Surfaces

ChemPhysChem ◽

10.1002/cphc.201200575 ◽

2012 ◽

Vol 13 (17) ◽

pp. 3836-3847 ◽

Cited By ~ 19

Author(s):

Zongyan Zhao ◽

Zhaosheng Li ◽

Zhigang Zou

Keyword(s):

First Principles ◽

Electronic Structures ◽

Anatase Tio2 ◽

First Principles Calculations

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Origin of the Enhanced Visible-Light Absorption in N-Doped Bulk Anatase TiO2 from First-Principles Calculations

The Journal of Physical Chemistry C ◽

10.1021/jp204059q ◽

2011 ◽

Vol 115 (39) ◽

pp. 19394-19404 ◽

Cited By ~ 80

Author(s):

M. Harb ◽

P. Sautet ◽

P. Raybaud

Keyword(s):

Visible Light ◽

Light Absorption ◽

First Principles ◽

Anatase Tio2 ◽

First Principles Calculations ◽

Visible Light Absorption

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Oxygen vacancies in N doped anatase TiO2: Experiment and first-principles calculations

Applied Physics Letters ◽

10.1063/1.3272272 ◽

2009 ◽

Vol 95 (26) ◽

pp. 262111 ◽

Cited By ~ 115

Author(s):

Abdul K. Rumaiz ◽

J. C. Woicik ◽

E. Cockayne ◽

H. Y. Lin ◽

G. Hassnain Jaffari ◽

...

Keyword(s):

First Principles ◽

Oxygen Vacancies ◽

Anatase Tio2 ◽

First Principles Calculations

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Structure and reactivity of a water-covered anatase TiO2(001) surface

Hydrogen evolution/spillover effect of single cobalt atom on anatase TiO2 from first-principles calculations

First principles calculations of electronic and optical properties of Mo and C co-doped anatase TiO2

Effects of oxygen vacancy on 3d transition-metal doped anatase TiO2: First principles calculations

First-principles calculations on Hg-doped anatase TiO2 with and without O vacancy

First-principles calculations on electronic structures of Zn adsorbed on the anatase TiO2 (101) surface having oxygen vacancy and hydroxyl groups

First-principles calculations of water adsorption on perfect and defect WO3(0 0 1)

Electronic structure of Gd/N co-doped anatase TiO2 by first-principles calculations

First-Principles Calculations on Electronic Structures of N/V-Doped and N-V-Dodoped Anatase TiO2(101) Surfaces

Origin of the Enhanced Visible-Light Absorption in N-Doped Bulk Anatase TiO2 from First-Principles Calculations

Oxygen vacancies in N doped anatase TiO2: Experiment and first-principles calculations

First-principles calculations of water adsorption on perfect and defect WO3(0 0 1)