Density functional study on ferromagnetism in nitrogen-doped anatase TiO2

2009 ◽  
Vol 95 (6) ◽  
pp. 062505 ◽  
Author(s):  
J. G. Tao ◽  
L. X. Guan ◽  
J. S. Pan ◽  
C. H. A. Huan ◽  
L. Wang ◽  
...  
Keyword(s):  
Density Functional ◽  
Anatase Tio2 ◽  
Functional Study ◽  
Density Functional Study ◽  
Nitrogen Doped

Nitrogen-doped carbon supports with terminated hydrogen and their effects on active gold species: a density functional study

2014 ◽  
Vol 16 (46) ◽  
pp. 25498-25507 ◽  
Author(s):  
Junjie Gu ◽  
Qian Du ◽  
You Han ◽  
Zhenghua He ◽  
Wei Li ◽  
...  
Keyword(s):  
Valence State ◽  
Density Functional ◽  
Functional Study ◽  
Carbon Supports ◽  
Acetylene Hydrochlorination ◽  
Density Functional Study ◽  
Nitrogen Doped ◽  
Doped Graphene ◽  
The Stability ◽  
Nitrogen Doped Carbon

The stabilities of gold species on N-doped graphene increase with its valence state. Au2Cl6 interacts preferentially with HCl on N-doped supports, enhancing the stability of Au catalysts for acetylene hydrochlorination.

Energetics of native defects in anatase TiO2: a hybrid density functional study

2016 ◽  
Vol 18 (43) ◽  
pp. 30040-30046 ◽  
Author(s):  
Adisak Boonchun ◽  
Pakpoom Reunchan ◽  
Naoto Umezawa
Keyword(s):  
Electronic Structures ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Anatase Tio2 ◽  
Functional Study ◽  
Native Defects ◽  
Density Functional Study ◽  
Hybrid Density Functional

The energetics and electronic structures of native defects in anatase TiO2 are comprehensively studied using hybrid density functional calculations.

scholarly journals Range-Separated Hybrid Density Functional Study of Organic Dye Sensitizers on Anatase TiO2 Nanowires

2014 ◽  
Vol 118 (42) ◽  
pp. 24776-24783 ◽  
Author(s):  
Hatice Ünal ◽  
Deniz Gunceler ◽  
Oğuz Gülseren ◽  
Şinasi Ellialtıoğlu ◽  
Ersen Mete
Keyword(s):  
Density Functional ◽  
Anatase Tio2 ◽  
Organic Dye ◽  
Functional Study ◽  
Tio2 Nanowires ◽  
Density Functional Study ◽  
Hybrid Density Functional

Density Functional Study of Boron-Doped Anatase TiO2

2010 ◽  
Vol 114 (46) ◽  
pp. 19830-19834 ◽  
Author(s):  
Kesong Yang ◽  
Ying Dai ◽  
Baibiao Huang
Keyword(s):  
Density Functional ◽  
Anatase Tio2 ◽  
Functional Study ◽  
Density Functional Study ◽  
Boron Doped

Density functional study on electronic structures and magnetic properties in (Cr, N) co-doped anatase TiO2

2019 ◽  
Vol 6 (11) ◽  
pp. 116332 ◽  
Author(s):  
Long Lin ◽  
Zhengguang Shi ◽  
Weiyang Yu ◽  
Hualong Tao ◽  
Jingtao Huang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Anatase Tio2 ◽  
Functional Study ◽  
Density Functional Study ◽  
Co Doped
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