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

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.

Download Full-text

Theoretical Studies on the Stability and Reactivity of the Metal-Doped CeO2(100) Surface: Toward H2 Dissociation and Oxygen Vacancy Formation

Langmuir ◽

10.1021/acs.langmuir.0c00644 ◽

2020 ◽

Vol 36 (21) ◽

pp. 5891-5901

Author(s):

Wei Zhang ◽

Min Pu ◽

Ming Lei

Keyword(s):

Oxygen Vacancy ◽

Vacancy Formation ◽

Theoretical Studies ◽

Oxygen Vacancy Formation ◽

Doped Ceo2 ◽

The Stability ◽

Metal Doped

Download Full-text

Oxygen Vacancy Formation and Migration in CexTh1–xO2Solid Solution

The Journal of Physical Chemistry B ◽

10.1021/jp202016s ◽

2011 ◽

Vol 115 (20) ◽

pp. 6524-6533 ◽

Cited By ~ 36

Author(s):

H. Y. Xiao ◽

W. J. Weber

Keyword(s):

Oxygen Vacancy ◽

Vacancy Formation ◽

Oxygen Vacancy Formation ◽

And Migration

Download Full-text

Oxygen vacancy formation and migration in ceria

Solid State Ionics ◽

10.1016/j.ssi.2006.07.045 ◽

2006 ◽

Vol 177 (35-36) ◽

pp. 3069-3074 ◽

Cited By ~ 223

Author(s):

M NOLAN ◽

J FEARON ◽

G WATSON

Keyword(s):

Oxygen Vacancy ◽

Vacancy Formation ◽

Oxygen Vacancy Formation ◽

And Migration

Download Full-text

Oxygen vacancy formation and migration in double perovskite Sr2CrMoO6: a first-principles study

RSC Advances ◽

10.1039/c6ra05581h ◽

2016 ◽

Vol 6 (49) ◽

pp. 43034-43040 ◽

Cited By ~ 8

Author(s):

Shuai Zhao ◽

Liguo Gao ◽

Chunfeng Lan ◽

Shyam S. Pandey ◽

Shuzi Hayase ◽

...

Keyword(s):

Oxygen Vacancy ◽

First Principles ◽

Double Perovskite ◽

Vacancy Formation ◽

First Principles Study ◽

Oxygen Vacancy Formation ◽

And Migration ◽

Theoretical Insight ◽

Insight Into

These calculations provided theoretical insight into the effect of the B-site Cr and Mo on the oxygen vacancy formation and migration in the double perovskite Sr2CrMoO6 using the DFT+U method.

Download Full-text

First-principles Study of Defect Migration in RE-doped Ceria (RE = Pr, Gd)

MRS Proceedings ◽

10.1557/opl.2011.158 ◽

2011 ◽

Vol 1311 ◽

Author(s):

Pratik Dholabhai ◽

James Adams ◽

Peter Crozier ◽

Renu Sharma

Keyword(s):

Oxygen Vacancy ◽

Density Functional ◽

Vacancy Formation ◽

Doped Ceria ◽

Defect Migration ◽

Vacancy Migration ◽

Oxygen Ion ◽

Oxygen Vacancy Formation ◽

And Migration ◽

Migration Pathways

ABSTRACTOxygen vacancy formation and migration in ceria is central to its performance as an ionic conductor. Ceria doped with suitable aliovalent dopants has enhanced oxygen ion conductivity – higher than that of yttria stabilized zirconia (YSZ), the most widely used electrolyte material in solid oxide fuel cells (SOFC). To gain insight into atomic defect migration in this class of promising electrolyte materials, we have performed total energy calculations within the framework of density functional theory (DFT+U) to study oxygen vacancy migration in ceria, Pr-doped ceria (PDC) and Gd-doped ceria (GDC). We report activation energies for various oxygen vacancy migration pathways in PDC and GDC. Results pertaining to the preferred oxygen vacancy formation sites and migration pathways in these materials will be discussed in detail. Overall, the presence of Pr and Gd ions significantly affects oxygen vacancy formation and migration, in a complex manner requiring the investigation of many different migration events. We propose a relationship that explains the role of additional dopants in lowering the activation energy for vacancy migration in PDC and GDC.

Download Full-text