scholarly journals Hydride Reduction of BaTiO3 − Oxyhydride Versus O Vacancy Formation

ACS Omega ◽  
2018 ◽  
Vol 3 (9) ◽  
pp. 11426-11438 ◽  
Author(s):  
Reji Nedumkandathil ◽  
Aleksander Jaworski ◽  
Jekabs Grins ◽  
Diana Bernin ◽  
Maths Karlsson ◽  
...  
Keyword(s):  
Vacancy Formation ◽  
Hydride Reduction ◽  
O Vacancy

Preferential location of zirconium dopants in cerium dioxide nanoparticles and the effects of doping on their reducibility: a DFT study

2020 ◽  
Vol 22 (45) ◽  
pp. 26568-26582
Author(s):  
Iskra Z. Koleva ◽  
Hristiyan A. Aleksandrov ◽  
Konstantin M. Neyman ◽  
Georgi N. Vayssilov
Keyword(s):  
Cerium Dioxide ◽  
Dft Study ◽  
Vacancy Formation ◽  
Ceria Nanoparticles ◽  
Zirconium Doping ◽  
Mixed Nanoparticles ◽  
O Vacancy ◽  
Preferential Location

Zirconium doping dramatically facilitates O vacancy formation in ceria nanoparticles not only at the surface but also in four-coordinated inner O positions, which enhances O mobility. In mixed nanoparticles zirconium tends to occupy inner sites.

Anisotropic O vacancy formation and diffusion in LaMnO3

2014 ◽  
Vol 2 (46) ◽  
pp. 19733-19737 ◽  
Author(s):  
Li-Yong Gan ◽  
Salawu Omotayo Akande ◽  
Udo Schwingenschlögl
Keyword(s):  
Vacancy Formation ◽  
O Vacancy ◽  
And Diffusion

Thermodynamics of Oxygen Chemistry on PbTiO3 and LaMnO3 (001) Surfaces

2011 ◽  
Vol 1309 ◽  
Author(s):  
Ghanshyam Pilania ◽  
R. Ramprasad
Keyword(s):  
Phase Diagram ◽  
High Temperatures ◽  
First Principles ◽  
Room Temperature ◽  
Oxidation Catalysis ◽  
Vacancy Formation ◽  
Surface Phase ◽  
Surface Phases ◽  
O Vacancy ◽  
Low Pressures

ABSTRACTWe present a first principles thermodynamic study of O ad-atom and vacancy formation on the AO- and BO2-terminated (001) surfaces of the PbTiO3 (PTO) and LaMnO3 (LMO) cubic perovskites. Our results show that, owing to the highly energetically unfavorable nature of O vacancy formation on these surfaces, O vacancies appear only at high temperatures and practically irrelevant low pressures on the (T, p) surface phase diagram. In contrast, effortless formation of O ad-atoms on the surfaces is encountered at practically achievable pressures and temperatures. Above room temperature and close to atmospheric pressures, we predict clean PbO and TiO2-terminated (001) PTO surfaces as the stable surface phases while partially or fully O ad-atom covered surfaces are found to be more stable for LMO. These results are consistent with the observation that LMO is far more active towards oxidation catalysis than PTO.

Functionalization of CeO2(1 1 1) by Deposition of Small Ni Clusters: Effects on CO2Adsorption and O Vacancy Formation

ChemCatChem ◽  
2015 ◽  
Vol 7 (4) ◽  
pp. 625-634 ◽  
Author(s):  
Konstanze R. Hahn ◽  
Ari P. Seitsonen ◽  
Marcella Iannuzzi ◽  
Jürg Hutter
Keyword(s):  
Vacancy Formation ◽  
O Vacancy ◽  
Ni Clusters

Electronic structure and O vacancy formation/migration in La 0.825 (Mg/Ca/Ba) 0.125 CoO 3

2016 ◽  
Vol 114 (2) ◽  
pp. 26001 ◽  
Author(s):  
Salawu Omotayo Akande ◽  
Li-Yong Gan ◽  
Udo Schwingenschlögl
Keyword(s):  
Electronic Structure ◽  
Vacancy Formation ◽  
O Vacancy

Influence of CO on the Activation, O-Vacancy Formation, and Performance of Au/ZnO Catalysts in CO2 Hydrogenation to Methanol

2019 ◽  
Vol 10 (13) ◽  
pp. 3645-3653 ◽  
Author(s):  
Ali M. Abdel-Mageed ◽  
Alexander Klyushin ◽  
Axel Knop-Gericke ◽  
Robert Schlögl ◽  
R. Jürgen Behm
Keyword(s):  
Co2 Hydrogenation ◽  
Vacancy Formation ◽  
O Vacancy ◽  
And Performance

Controlling the O-Vacancy Formation and Performance of Au/ZnO Catalysts in CO2 Reduction to Methanol by the ZnO Particle Size

ACS Catalysis ◽  
2021 ◽  
pp. 9022-9033
Author(s):  
Shilong Chen ◽  
Ali M. Abdel-Mageed ◽  
Chihiro Mochizuki ◽  
Tamao Ishida ◽  
Toru Murayama ◽  
...  
Keyword(s):  
Particle Size ◽  
Co2 Reduction ◽  
Vacancy Formation ◽  
O Vacancy ◽  
And Performance

Factors determining surface oxygen vacancy formation energy in ternary spinel structure oxides with zinc

2021 ◽  
Author(s):  
Yoyo Hinuma ◽  
Shinya Mine ◽  
Takashi Toyao ◽  
Takashi Kamachi ◽  
Ken-ichi Shimizu
Keyword(s):  
Spinel Structure ◽  
Formation Energy ◽  
Vacancy Formation Energy ◽  
Vacancy Formation ◽  
Important Class ◽  
Surface Oxygen ◽  
Surface Oxygen Vacancy ◽  
Oxygen Vacancy Formation ◽  
Spinel Oxides ◽  
O Vacancy

Spinel oxides are an important class of materials for heterogeneous catalysis including photocatalysis and electrocatalysis. The surface O vacancy formation energy (EOvac) is a critical quantity on catalyst performance because...

O vacancy formation in (Pr/Gd)BaCo2O5.5 and the role of antisite defects

2017 ◽  
Vol 19 (18) ◽  
pp. 11455-11459 ◽  
Author(s):  
Salawu Omotayo Akande ◽  
Alexander Chroneos ◽  
Udo Schwingenschlögl
Keyword(s):  
Vacancy Formation ◽  
Double Perovskites ◽  
Antisite Defects ◽  
O Vacancy

The role of antisite defects for the O vacancy formation in the double perovskites (Pr/Gd)BaCo2O5.5 is investigated.

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