Mechanism of H adatoms improving the O2 reduction reaction on the Zn-modified anatase TiO2 (101) surface studied by first principles calculation

2018 ◽  
Vol 47 (22) ◽  
pp. 7541-7550
Author(s):  
Liangliang Liu ◽  
Chongyang Li ◽  
Man Jiang ◽  
Xiaodong Li ◽  
Xiaowei Huang ◽  
...  
Keyword(s):  
First Principles ◽  
Reduction Reaction ◽  
Anatase Tio2 ◽  
First Principles Calculation ◽  
O2 Reduction ◽  
Adsorption And Dissociation

Surface H and subsurface Zn interstitials could facilitate O2 adsorption and dissociation on the TiO2 surface.

scholarly journals First-principles calculation of rutile and anatase TiO2 intrinsic defect

2012 ◽  
Vol 61 (3) ◽  
pp. 037103
Author(s):  
Peng Li-Ping ◽  
Xia Zheng-Cai ◽  
Yin Jian-Wu
Keyword(s):  
First Principles ◽  
Anatase Tio2 ◽  
First Principles Calculation ◽  
Intrinsic Defect

Investigation of Electronic Structures of F-Doped TiO2 by First-Principles Calculation

2009 ◽  
Vol 620-622 ◽  
pp. 647-650 ◽  
Author(s):  
Ying Cui ◽  
Hao Du ◽  
Li Shi Wen
Keyword(s):  
Photocatalytic Activity ◽  
First Principles ◽  
Electronic Structures ◽  
Lower Energy ◽  
Anatase Tio2 ◽  
First Principles Calculation ◽  
Visible Light Region ◽  
Doped Tio2 ◽  
Light Region ◽  
Calculation Results

F-doped TiO2 has exhibited superior photocatalytic activity. However, its electronic structures and photocatalysis mechanism are still unclear. In the present work, the structural optimization and electronic structure of F-doped anatase TiO2 have been investigated by means of the first-principles pseudopotential total energy method. It has been demonstrated that F doping would modify the valence band at the lower energy direction in the F-doped TiO2. Calculation results confirm that doping of fluorine would not shift the absorption edge into the visible light region. Instead, we attributed its photocatalytic activity to the enhancement of the oxidative power of F-doped TiO2.

First principles study of the adsorption and dissociation mechanisms of H2S on a TiO2anatase (001) surface

RSC Advances ◽  
2016 ◽  
Vol 6 (10) ◽  
pp. 7941-7949 ◽  
Author(s):  
Naeem Shahzad ◽  
Akhtar Hussain ◽  
Naeem Mustafa ◽  
Nisar Ali ◽  
Mohammed Benali Kanoun ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculation ◽  
Functional Theory ◽  
P Adsorption ◽  
First Principles Study ◽  
The Density Functional Theory ◽  
Dissociation Mechanisms ◽  
Adsorption And Dissociation

Adsorption and dissociation mechanisms of H2S on a TiO2(001) surface were elucidated using first principles calculation based on the density functional theory.

First principles study of ruthenium(ii) sensitizer adsorption on anatase TiO2 (001) surface

RSC Advances ◽  
2015 ◽  
Vol 5 (74) ◽  
pp. 60230-60236 ◽  
Author(s):  
Hao Yang ◽  
Jia Li ◽  
Gang Zhou ◽  
Sum Wai Chiang ◽  
Hongda Du ◽  
...  
Keyword(s):  
Solar Cells ◽  
First Principles ◽  
Dye Sensitized Solar Cells ◽  
Anatase Tio2 ◽  
First Principles Calculation ◽  
Dye Sensitized ◽  
First Principles Study ◽  
Sensitized Solar Cells

We compared the photoelectrical performance of sensitized TiO2 (001) and (101) surfaces exposed in the photoanode of dye sensitized solar cells based on first-principles calculation.

scholarly journals Activation of Phosphorene-like Two-dimensional GeSe for Efficient Electrocatalytic Nitrogen Reduction via States Filtering of Ru

2021 ◽  
Author(s):  
Yongqing Cai ◽  
Zheng Shu
Keyword(s):  
First Principles ◽  
Reduction Reaction ◽  
First Principles Calculation ◽  
Two Dimensional ◽  
Nitrogen Reduction ◽  
Harsh Conditions ◽  
Nitrogen Bond

Nitrogen reduction reaction (NRR) which converts nitrogen (N2) to ammonia (NH3) normally requires harsh conditions to break the bound nitrogen bond. Herein, via first-principles calculation we reveal that a superior...

Ferromagnetism of Cu-doped anatase TiO2: the first-principles calculation study

2018 ◽  
Vol 57 (10) ◽  
pp. 103002 ◽  
Author(s):  
Fengchun Pan ◽  
Xueling Lin ◽  
Huanming Chen ◽  
Yueru Guo ◽  
Xuming Wang
Keyword(s):  
First Principles ◽  
Anatase Tio2 ◽  
First Principles Calculation
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