CO2 Capture and Conversion on Rutile TiO2(110) in the Water Environment: Insight by First-Principles Calculations

2015 ◽  
Vol 6 (13) ◽  
pp. 2538-2545 ◽  
Author(s):  
Wen-Jin Yin ◽  
Matthias Krack ◽  
Bo Wen ◽  
Shang-Yi Ma ◽  
Li-Min Liu
Keyword(s):  
Co2 Capture ◽  
First Principles ◽  
Water Environment ◽  
First Principles Calculations ◽  
Rutile Tio2

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

First-principles calculations of hydrogen diffusion on rutile TiO2(110) surfaces

2007 ◽  
Vol 127 (10) ◽  
pp. 104709 ◽  
Author(s):  
Seiji Kajita ◽  
Taketoshi Minato ◽  
Hiroyuki S. Kato ◽  
Maki Kawai ◽  
Takashi Nakayama
Keyword(s):  
First Principles ◽  
Hydrogen Diffusion ◽  
First Principles Calculations ◽  
Rutile Tio2

The rutile TiO2 (110) surface: Obtaining converged structural properties from first-principles calculations

2006 ◽  
Vol 124 (2) ◽  
pp. 024708 ◽  
Author(s):  
K. J. Hameeuw ◽  
G. Cantele ◽  
D. Ninno ◽  
F. Trani ◽  
G. Iadonisi
Keyword(s):  
Structural Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2

First principles calculations of electronic and optical properties of Mo-doped rutile TiO2

2010 ◽  
Vol 507 (1) ◽  
pp. 33-37 ◽  
Author(s):  
Xiaohui Yu ◽  
Changsheng Li ◽  
Yun Ling ◽  
Ting-Ao Tang ◽  
Qiong Wu ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
Electronic And Optical Properties

Defect Chemistry of Rutile TiO2 from First Principles Calculations

2013 ◽  
Vol 117 (11) ◽  
pp. 5919-5930 ◽  
Author(s):  
Tor S. Bjørheim ◽  
Akihide Kuwabara ◽  
Truls Norby
Keyword(s):  
First Principles ◽  
Defect Chemistry ◽  
First Principles Calculations ◽  
Rutile Tio2
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