The surprisingly high activation barrier for oxygen-vacancy migration in oxygen-excess manganite perovskites

2020 ◽  
Vol 22 (25) ◽  
pp. 14329-14339
Author(s):  
Jacqueline M. Börgers ◽  
Roger A. De Souza
Keyword(s):  
Oxygen Vacancy ◽  
Activation Enthalpy ◽  
Activation Barrier ◽  
Oxygen Activity ◽  
High Activation ◽  
Cation Vacancies ◽  
Vacancy Migration ◽  
High Activation Barrier ◽  
Oxygen Excess ◽  
Manganite Perovskites

Cation vacancies diminish the oxygen-vacancy diffusivity, raise the activation enthalpy, and cause the diffusivity to depend on oxygen activity.

Preclusion of Irreversible Destruction of Dr Adhesin Structures by a High Activation Barrier for the Unfolding Stage of the Fimbrial DraE Subunit

Biochemistry ◽  
2009 ◽  
Vol 48 (49) ◽  
pp. 11807-11816 ◽  
Author(s):  
Rafał Pia̧tek ◽  
Piotr Bruździak ◽  
Beata Zalewska-Pia̧tek ◽  
Józef Kur ◽  
Janusz Stangret
Keyword(s):  
Activation Barrier ◽  
High Activation ◽  
High Activation Barrier

The usefulness of molecular-dynamics simulations in clarifying the activation enthalpy of oxygen-vacancy migration in the perovskite oxide BaTiO3

2020 ◽  
Vol 22 (10) ◽  
pp. 5413-5417 ◽  
Author(s):  
Johannes Kaub ◽  
Joe Kler ◽  
Stephen C. Parker ◽  
Roger A. De Souza
Keyword(s):  
Molecular Dynamics ◽  
Oxygen Vacancy ◽  
Molecular Dynamics Simulations ◽  
Activation Enthalpy ◽  
Perovskite Oxide ◽  
Atomistic Simulations ◽  
Vacancy Migration ◽  
Dynamics Simulations

Activation enthalpies of oxygen-vacancy migration in BaTiO3 reported in the literature from experiment and from static atomistic simulations.

Current trends and perspectives on emerging Fe-derived noble metal-free oxygen electrocatalysts

2021 ◽  
Author(s):  
Zubair Ahmed ◽  
Vivek Bagchi
Keyword(s):  
Electron Transfer ◽  
Activation Barrier ◽  
High Activation ◽  
Electron Transfer Process ◽  
Free Oxygen ◽  
Efficient Energy ◽  
Metal Free ◽  
Current Trends ◽  
High Activation Barrier ◽  
Oxygen Electrochemistry

Oxygen electrochemistry that comprises oxygen evolution and reduction reactions (OER/ORR) is vital for sustainable, clean and efficient energy generation. However, the high activation barrier due to the multi-electron transfer process...

scholarly journals Proton-coupled electron transfer at the Qo site: what type of mechanism can account for the high activation barrier?

2000 ◽  
Vol 1459 (2-3) ◽  
pp. 456-466 ◽  
Author(s):  
Antony R. Crofts ◽  
Mariana Guergova-Kuras ◽  
Richard Kuras ◽  
Natalya Ugulava ◽  
Jiyuan Li ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Activation Barrier ◽  
High Activation ◽  
Proton Coupled Electron Transfer ◽  
High Activation Barrier ◽  
Qo Site

scholarly journals Room-temperature oxygen vacancy migration induced reversible phase transformation during the anelastic deformation in CuO

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Lei Li ◽  
Guoxujia Chen ◽  
He Zheng ◽  
Weiwei Meng ◽  
Shuangfeng Jia ◽  
...  
Keyword(s):  
High Temperature ◽  
Oxygen Vacancy ◽  
Room Temperature ◽  
High Temperature Superconductivity ◽  
Experimental Investigations ◽  
Solid State Chemistry ◽  
Vacancy Migration ◽  
Scientific Disciplines ◽  
Anelastic Deformation ◽  
Reversible Phase

AbstractFrom the mechanical perspectives, the influence of point defects is generally considered at high temperature, especially when the creep deformation dominates. Here, we show the stress-induced reversible oxygen vacancy migration in CuO nanowires at room temperature, causing the unanticipated anelastic deformation. The anelastic strain is associated with the nucleation of oxygen-deficient CuOx phase, which gradually transforms back to CuO after stress releasing, leading to the gradual recovery of the nanowire shape. Detailed analysis reveals an oxygen deficient metastable CuOx phase that has been overlooked in the literatures. Both theoretical and experimental investigations faithfully predict the oxygen vacancy diffusion pathways in CuO. Our finding facilitates a better understanding of the complicated mechanical behaviors in materials, which could also be relevant across multiple scientific disciplines, such as high-temperature superconductivity and solid-state chemistry in Cu-O compounds, etc.

Oxygen vacancy migration in CSZ using density functional theory

2008 ◽  
Vol 1122 ◽  
Author(s):  
Byeong-Eon Lee ◽  
Dae-Hee Kim ◽  
Yeong-Cheol Kim
Keyword(s):  
Density Functional Theory ◽  
Oxygen Vacancy ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Nearest Neighbor ◽  
Functional Theory ◽  
The Third ◽  
Vacancy Migration ◽  
Neighbor Site ◽  
Formation Energies

AbstractWe studied oxygen migration in calcia-stabilized cubic zirconia (CSZ) using density functional theory. A Ca atom was substituted for a Zr atom in a 2×2×2 ZrO2 cubic supercell, and an oxygen vacancy was produced to satisfy the charge neutrality condition. We found that the formation energies of an oxygen vacancy, as a function of its location with respect to the Ca atom, were varied. The relative formation energies of the oxygen vacancies located at the first-, second-, third-, and fourth-nearest-neighbors were 0.0, −0.07, 0.19, and 0.19 eV, respectively. Therefore, the oxygen vacancy located at the second-nearest-neighbor site of the Ca atom was the most favorable, the oxygen vacancy located at the first-nearest-neighbor site was the second most favorable, and the oxygen vacancies at the third- and fourth-nearest-neighbor sites were the least favorable. We also calculated the energy barriers for the oxygen vacancy migration between oxygen sites. The energy barriers between the first and the second nearest sites, the second and third nearest sites, and the third and fourth nearest sites were 0.11, 0.46, and 0.23 eV, respectively. Therefore, the oxygen vacancies favored the first- and second-nearest-neighbor oxygen sites when they drifted under an electric field.

scholarly journals The oxygen vacancy migration and its lattice structural origin in A-site non-stoichiometric bismuth sodium titanate perovskites

2021 ◽  
Author(s):  
Jing Shi ◽  
Xiao Liu ◽  
Fangyuan Zhu ◽  
Wenchao Tian ◽  
Yuanhua Xia ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
Sodium Titanate ◽  
Bismuth Sodium Titanate ◽  
Vacancy Migration ◽  
A Site ◽  
Bismuth Sodium ◽  
Titanate Perovskites

Observation of oxygen vacancy migration in memory devices based on ZnO nanoparticles

2017 ◽  
Vol 121 (14) ◽  
pp. 144503 ◽  
Author(s):  
Cheng Li ◽  
Yana Vaynzof ◽  
Girish Lakhwani ◽  
Gareth J. Beirne ◽  
Jianpu Wang ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
Zno Nanoparticles ◽  
Memory Devices ◽  
Vacancy Migration

Multi-Nonvolatile State Resistive Switching Arising from Ferroelectricity and Oxygen Vacancy Migration

2017 ◽  
Vol 29 (24) ◽  
pp. 1606165 ◽  
Author(s):  
Weiming Lü ◽  
Changjian Li ◽  
Limei Zheng ◽  
Juanxiu Xiao ◽  
Weinan Lin ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
Resistive Switching ◽  
Vacancy Migration
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