Results 31 to 40 of about 82,292 (297)

Electronic Structures of Oxygen-deficient Ta2O5 [PDF]

, 2012
We provide a first-principles description of the crystalline and oxygen-deficient Ta2O5 using refined computational methods and models. By performing calculations on a number of candidate structures, we determined the low-temperature phase and several ...
Nahm, Ho-Hyun, Ohno, Takahisa, Sugino, Osamu, Yang, Yong   +3 more
core   +2 more sources

Revealing the mechanism of oxygen vacancy defect for CO2 adsorption and diffusion on CaO: DFT and experimental study

Journal of CO2 Utilization
The calcium looping is a promising technology to achieve industrial CO2 capture, and the introduction of oxygen vacancy can promote the CO2 capture reactivity of CaO-based sorbents.
Xianyao Yan, Chenyu Duan, Shuihua Yu, Bing Dai, Chaoying Sun, Huaqiang Chu   +5 more
doaj   +1 more source

Role of Sr doping and external strain on relieving bottleneck of oxygen diffusion in La2−x Sr x CuO4−δ

Scientific Reports, 2022
In many complex oxides, the oxygen vacancy formation is a promising route to modify the material properties such as a superconductivity and an oxygen diffusivity.
Sohee Park, Young-Kyun Kwon, Mina Yoon, Changwon Park   +3 more
doaj   +1 more source

Roles of Oxygen Vacancies of CeO₂ and Mn-Doped CeO₂ with the Same Morphology in Benzene Catalytic Oxidation

Molecules, 2021
Mn-doped CeO2 and CeO2 with the same morphology (nanofiber and nanocube) have been synthesized through hydrothermal method. When applied to benzene oxidation, the catalytic performance of Mn-doped CeO2 is better than that of CeO2, due to the difference ...
Min Yang, Genli Shen, Qi Wang, Ke Deng, Mi Liu, Yunfa Chen, Yan Gong, Zhen Wang   +7 more
doaj   +1 more source

Impact of the clusterization on the solubility of oxygen and vacancy concentration in nickel: A multi-scale approach [PDF]

, 2017
Combining thermodynamic concepts with first-principles calculations, we study the solubility of oxygen atoms (O) in nickel. In our approach, we include the possible formation of oxygen clusters (On) and vacancies-oxygens clusters (VOn and V2On).
Connétable, Damien, David, Matthieu, Monceau, Daniel, Prillieux, Aurélien, Young, David J.   +4 more
core   +3 more sources

First-principles analysis of the effects of oxygen, vacancies, and their complexes on the screw dislocation motion in body-centered cubic Nb

Journal of Materials Research and Technology
Some solute atoms induce strengthening and embrittlement in body-centered cubic refractory metals. Especially, interstitial oxygen produces remarkable strengthening effects in Nb, wherein the yield stress of oxygen-doped Nb alloys is more than twice that
Tomohito Tsuru, Ivan Lobzenko, Shigenobu Ogata, Wei-Zhong Han   +3 more
doaj   +1 more source

Effect of atmosphere and dopants on sintering of SnO2 [PDF]

Science of Sintering, 2002
Tin oxide is an n type semiconductor material with a high covalent behavior. Mass transport in this oxide depends on the surface state promoted by atmosphere or by the solid solution of aliovalent oxide doping. The sintering and grain growth of this type
Varela J.A., Perazolli L.A., Longo E., Leite E.R., Cerri J.A.   +4 more
doaj   +1 more source

Inverse change in positron lifetimes of vacancies in tungsten by binding of interstitial impurity atoms to a vacancy: A first-principles study

Nuclear Materials and Energy, 2023
First-principles calculations related to defect complexes formed from a monovacancy and multiple interstitial impurity atoms (hydrogen, carbon, nitrogen, and oxygen atoms) in tungsten were performed.
Atsushi Yabuuchi
doaj   +1 more source

Lattice effects on the formation of oxygen vacancies in perovskite thin films

, 2016
We use first-principles methods to investigate the effects of collective lattice excitations on the formation of oxygen vacancies in perovskite thin films.
Cazorla, Claudio
core   +1 more source

Vacancies and vacancy-oxygen complexes in silicon: Positron annihilation with core electrons [PDF]

Physical Review B, 1998
Various point defects in silicon are studied theoretically from the point view of positron annihilation spectroscopy. Properties of a positron trapped at a single vacancy, divacancy, vacancy-oxygen complexes $({\mathrm{VO}}_{n}),$ and divacancy-oxygen complex are investigated. In addition to the positron lifetime and positron binding energy to defects,
Kuriplach, Jan, Morales Aramburo, Álvaro Luis, Dauwe, Charles, Segers, Danny, Sob, M.   +4 more
openaire   +3 more sources