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.

DFT Study on Ce-Doped Anatase TiO2: Nature of Ce3+ and Ti3+ Centers Triggered by Oxygen Vacancy Formation

2014 ◽  
Vol 118 (18) ◽  
pp. 9677-9689 ◽  
Author(s):  
Anderson R. Albuquerque ◽  
Albert Bruix ◽  
Iêda M. G. dos Santos ◽  
Julio R. Sambrano ◽  
Francesc Illas
Keyword(s):  
Oxygen Vacancy ◽  
Anatase Tio2 ◽  
Dft Study ◽  
Vacancy Formation ◽  
Oxygen Vacancy Formation

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

DFT Study on Atomic Layer Deposition of Cerium Dioxide on Hydroxylated Titanium Dioxide As Efficient Photocatalyst

2020 ◽  
Vol MA2020-01 (50) ◽  
pp. 2770-2770
Author(s):  
Ji Liu ◽  
Saeed Saedy ◽  
Rakshita Verma ◽  
J.Ruud van Ommen ◽  
Stephen Rhatigan ◽  
...  
Keyword(s):  
Titanium Dioxide ◽  
Atomic Layer Deposition ◽  
Cerium Dioxide ◽  
Atomic Layer ◽  
Dft Study ◽  
Layer Deposition

Vacancy Formation on MoS2Hydrodesulfurization Catalyst:  DFT Study of the Mechanism

2003 ◽  
Vol 107 (17) ◽  
pp. 4057-4064 ◽  
Author(s):  
Jean-François Paul ◽  
Edmond Payen
Keyword(s):  
Dft Study ◽  
Vacancy Formation

A DFT study of the interplay between dopants and oxygen functional groups over the graphene basal plane – implications in energy-related applications

2017 ◽  
Vol 19 (12) ◽  
pp. 8530-8540 ◽  
Author(s):  
Ana S. Dobrota ◽  
Igor A. Pašti ◽  
Slavko V. Mentus ◽  
Natalia V. Skorodumova
Keyword(s):  
Dft Calculations ◽  
Functional Groups ◽  
Basal Plane ◽  
Dft Study ◽  
Vacancy Formation ◽  
Oxygen Functional Groups

The reactivity of the graphene basal plane modified by doping and vacancy formation is investigated in detail using DFT calculations.

scholarly journals Multiscale Modeling of Agglomerated Ceria Nanoparticles: Interface Stability and Oxygen Vacancy Formation

2019 ◽  
Vol 7 ◽  
Author(s):  
Byung-Hyun Kim ◽  
Jolla Kullgren ◽  
Matthew J. Wolf ◽  
Kersti Hermansson ◽  
Peter Broqvist
Keyword(s):  
Oxygen Vacancy ◽  
Multiscale Modeling ◽  
Vacancy Formation ◽  
Ceria Nanoparticles ◽  
Interface Stability ◽  
Oxygen Vacancy Formation
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