Periodic trends of oxygen vacancy formation and C–H bond activation over transition metal-doped CeO2 (111) surfaces

2012 ◽  
Vol 293 ◽  
pp. 103-115 ◽  
Author(s):  
Matthew D. Krcha ◽  
Adam D. Mayernick ◽  
Michael J. Janik
Keyword(s):  
Transition Metal ◽  
Oxygen Vacancy ◽  
Bond Activation ◽  
Vacancy Formation ◽  
Oxygen Vacancy Formation ◽  
Doped Ceo2 ◽  
Metal Doped

A Model to Understand the Oxygen Vacancy Formation in Zr-Doped CeO2: Electrostatic Interaction and Structural Relaxation

2009 ◽  
Vol 113 (23) ◽  
pp. 10229-10232 ◽  
Author(s):  
Hai-Feng Wang ◽  
Xue-Qing Gong ◽  
Yang-Long Guo ◽  
Yun Guo ◽  
Guan Zhong Lu ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
Electrostatic Interaction ◽  
Structural Relaxation ◽  
Vacancy Formation ◽  
Oxygen Vacancy Formation ◽  
Doped Ceo2

scholarly journals A DFT+U study on the contribution of 4f electrons to oxygen vacancy formation and migration in Ln-doped CeO2

2016 ◽  
Vol 18 (18) ◽  
pp. 12938-12946 ◽  
Author(s):  
M. Alaydrus ◽  
M. Sakaue ◽  
H. Kasai
Keyword(s):  
Oxygen Vacancy ◽  
Vacancy Formation ◽  
Oxygen Vacancy Formation ◽  
Doped Ceo2 ◽  
And Migration ◽  
Covalent Interactions

The variable occupancy of empty 4f orbitals is important typically for early Ln elements to produce the covalent interactions that essentially affect the formation and migration of oxygen vacancy.

DFT insights into oxygen vacancy formation and CH4 activation over CeO2 surfaces modified by transition metals (Fe, Co and Ni)

2018 ◽  
Vol 20 (17) ◽  
pp. 11912-11929 ◽  
Author(s):  
Dong Tian ◽  
Kongzhai Li ◽  
Yonggang Wei ◽  
Xing Zhu ◽  
Chunhua Zeng ◽  
...  
Keyword(s):  
Transition Metal ◽  
Transition Metals ◽  
Oxygen Vacancy ◽  
First Principles ◽  
Vacancy Formation ◽  
First Principles Calculations ◽  
Oxygen Vacancy Formation ◽  
Ni Modification

The effects of transition metal (Fe, Co and Ni) modification (adsorption, insertion and substitution) of CeO2 surfaces on oxygen vacancy formation and CH4 activation are studied on the basis of first principles calculations.

scholarly journals Oxygen vacancy formation energies in PbTiO3/SrTiO3 superlattice

2018 ◽  
Vol 2 (6) ◽  
Author(s):  
Lipeng Zhang ◽  
Isaac Bredeson ◽  
Axiel Y. Birenbaum ◽  
P. R. C. Kent ◽  
Valentino R. Cooper ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
Vacancy Formation ◽  
Oxygen Vacancy Formation ◽  
Formation Energies

Correlation between crystallinity and oxygen vacancy formation in In–Ga–Zn oxide

2016 ◽  
Vol 55 (2) ◽  
pp. 021203 ◽  
Author(s):  
Tomoki Hiramatsu ◽  
Motoki Nakashima ◽  
Erumu Kikuchi ◽  
Noritaka Ishihara ◽  
Masashi Tsubuku ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
Vacancy Formation ◽  
Oxygen Vacancy Formation
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