Influence of strain on water adsorption and dissociation on rutile TiO2(110) surface

2016 ◽  
Vol 18 (22) ◽  
pp. 14833-14839 ◽  
Author(s):  
Long Yang ◽  
Da-Jun Shu ◽  
Shao-Chun Li ◽  
Mu Wang
Keyword(s):  
First Principles ◽  
Water Adsorption ◽  
Applied Strain ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
Adsorption And Dissociation

The influence of externally applied strain on water adsorption and dissociation on a defect-free rutile TiO2(110) surface is studied by using first-principles calculations.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

scholarly journals Co-doped rutile TiO2-δthin films studied by XANES and first principles calculations

2009 ◽  
Vol 190 ◽  
pp. 012107 ◽  
Author(s):  
Qinghua Liu ◽  
Yong Jiang ◽  
Wensheng Yan ◽  
Zhihu Sun ◽  
Zhiyun Pan ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
Co Doped

Magnetic properties of rutile TiO2-1/6 from first-principles calculations

2010 ◽  
Vol 4 (8-9) ◽  
pp. 236-238 ◽  
Author(s):  
Guang-bing Han ◽  
Shu-jun Hu ◽  
Shi-shen Yan ◽  
Shi-shou Kang ◽  
Liang-mo Mei
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2

Modelling STM images of TiO2(110) from first-principles: Defects, water adsorption and dissociation products

2007 ◽  
Vol 437 (1-3) ◽  
pp. 73-78 ◽  
Author(s):  
G. Teobaldi ◽  
W.A. Hofer ◽  
O. Bikondoa ◽  
C.L. Pang ◽  
G. Cabailh ◽  
...  
Keyword(s):  
First Principles ◽  
Water Adsorption ◽  
Adsorption And Dissociation ◽  
Stm Images

First-principles study of water adsorption and dissociation on the UO2 (1 1 1), (1 1 0) and (1 0 0) surfaces

2014 ◽  
Vol 454 (1-3) ◽  
pp. 446-454 ◽  
Author(s):  
Tao Bo ◽  
Jian-Hui Lan ◽  
Yao-Lin Zhao ◽  
Yu-Juan Zhang ◽  
Chao-Hui He ◽  
...  
Keyword(s):  
First Principles ◽  
Water Adsorption ◽  
First Principles Study ◽  
Adsorption And Dissociation

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

2018 ◽  
Vol 150 ◽  
pp. 484-490 ◽  
Author(s):  
Le Zhang ◽  
Bo Wen ◽  
Ya-Nan Zhu ◽  
Ziwei Chai ◽  
Xueguang Chen ◽  
...  
Keyword(s):  
First Principles ◽  
Water Adsorption ◽  
First Principles Calculations

Methanol Adsorption and Dissociation on TiO2(110) from First Principles Calculations

2007 ◽  
Vol 111 (27) ◽  
pp. 10023-10028 ◽  
Author(s):  
R. Sánchez de Armas ◽  
J. Oviedo ◽  
M. A. San Miguel ◽  
J. F. Sanz
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Methanol Adsorption ◽  
Adsorption And Dissociation

Multilayer water adsorption on rutile TiO2(110): A first-principles study

2003 ◽  
Vol 118 (10) ◽  
pp. 4620-4630 ◽  
Author(s):  
Changjun Zhang ◽  
Philip J. D. Lindan
Keyword(s):  
First Principles ◽  
Water Adsorption ◽  
Rutile Tio2 ◽  
First Principles Study
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