First-principles study of Mn-S codoped anatase TiO2

2018 ◽  
Vol 5 (4) ◽  
pp. 045005 ◽  
Author(s):  
Senlin Li ◽  
Jinliang Huang ◽  
Xiangmei Ning ◽  
Yongcha Chen ◽  
Qingkui Shi
Keyword(s):  
First Principles ◽  
Anatase Tio2 ◽  
First Principles Study

First-principles study of CO adsorption on Os atom doped anatase TiO2 (1 0 1) surface

Polyhedron ◽  
2020 ◽  
Vol 191 ◽  
pp. 114814
Author(s):  
Long Lin ◽  
Zhengguang Shi ◽  
Longbin Yan ◽  
Hualong Tao ◽  
Linwei Yao ◽  
...  
Keyword(s):  
First Principles ◽  
Co Adsorption ◽  
Anatase Tio2 ◽  
First Principles Study

First-principles study on anatase TiO2(101) surface adsorption of NO

2014 ◽  
Vol 23 (4) ◽  
pp. 043101 ◽  
Author(s):  
Qing Feng ◽  
Yuan-Xia Yue ◽  
Wei-Hua Wang ◽  
Hong-Qiang Zhu
Keyword(s):  
First Principles ◽  
Surface Adsorption ◽  
Anatase Tio2 ◽  
First Principles Study

Role of photoexcited electrons in hydrogen evolution from platinum co-catalysts loaded on anatase TiO2: a first-principles study

2013 ◽  
Vol 1 (22) ◽  
pp. 6664 ◽  
Author(s):  
Adisak Boonchun ◽  
Naoto Umezawa ◽  
Takahisa Ohno ◽  
Shuxin Ouyang ◽  
Jinhua Ye
Keyword(s):  
Hydrogen Evolution ◽  
First Principles ◽  
Anatase Tio2 ◽  
Co Catalysts ◽  
First Principles Study

The effect of Ta dopant on the electronic and optical properties of anatase TiO2: a first-principles study

2017 ◽  
Vol 4 (2) ◽  
pp. 024002 ◽  
Author(s):  
Shibghatullah Muhammady ◽  
Eka Nurfani ◽  
Robi Kurniawan ◽  
Inge Magdalena Sutjahja ◽  
Toto Winata ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Anatase Tio2 ◽  
Electronic And Optical Properties ◽  
First Principles Study

scholarly journals First-principles study on the electronic structures and absorption spectra of Sm-N codoped anatase TiO2

2012 ◽  
Vol 61 (16) ◽  
pp. 167103
Author(s):  
Li Cong ◽  
Hou Qing-Yu ◽  
Zhang Zhen-Duo ◽  
Zhao Chun-Wang ◽  
Zhang Bing
Keyword(s):  
Absorption Spectra ◽  
First Principles ◽  
Electronic Structures ◽  
Anatase Tio2 ◽  
First Principles Study

First-principles study on the synergistic effects of Mo–C codoped anatase TiO2

2014 ◽  
Vol 185 ◽  
pp. 5-9 ◽  
Author(s):  
Ling Cao ◽  
Dongxiao Wang ◽  
Lichun Xu ◽  
Xiuyan Li
Keyword(s):  
First Principles ◽  
Synergistic Effects ◽  
Anatase Tio2 ◽  
First Principles Study

First-principles study of relative stability of rutile and anatase TiO2 using the random phase approximation

2016 ◽  
Vol 18 (43) ◽  
pp. 29914-29922 ◽  
Author(s):  
Zhi-Hao Cui ◽  
Feng Wu ◽  
Hong Jiang
Keyword(s):  
First Principles ◽  
Relative Stability ◽  
Random Phase Approximation ◽  
Random Phase ◽  
Anatase Tio2 ◽  
High Order ◽  
Phase Approximation ◽  
First Principles Study

By considering high-order correlations using the random phase approximation, rutile is correctly predicted to be more stable than anatase.

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