scholarly journals Thermodynamic stability of non-stoichiometric SrFeO3−δ: a hybrid DFT study

2019 ◽  
Vol 21 (7) ◽  
pp. 3918-3931 ◽  
Author(s):  
Eugene Heifets ◽  
Eugene A. Kotomin ◽  
Alexander A. Bagaturyants ◽  
Joachim Maier
Keyword(s):  
Partial Pressure ◽  
Thermodynamic Stability ◽  
Stability Region ◽  
Dft Study ◽  
Oxygen Gas

Stability region for the only stable SrFeO2.5 phase is drawn as a function of temperature and oxygen gas partial pressure.

Decrease in Resistance of Ceria Oxygen Sensor Induced by 10 mol% Hf and Zr Doping

2005 ◽  
Vol 888 ◽  
Author(s):  
Noriya Izu ◽  
Woosuck Shin ◽  
Ichiro Matsubara ◽  
Norimitsu Murayama
Keyword(s):  
Solid State ◽  
Oxygen Partial Pressure ◽  
Partial Pressure ◽  
Solid State Reaction ◽  
Pressure Range ◽  
Oxygen Sensor ◽  
Cubic Phase ◽  
Doped Ceria ◽  
Oxygen Gas ◽  
Resistive Type

ABSTRACTResistive type sensors using 10 mol% Hf-doped ceria and 10 mol% Zr-doped ceria, which had a single cubic phase obtained by solid state reaction, were fabricated and their sensing properties were investigated. The resistance and resistivity of the 10 mol% Hf-doped ceria or 10 mol% Zr-doped ceria were smaller than those of non-doped ceria. In the case of the same temperature of solid state reaction, the resistance and resistivity of the 10 mol% Hf-doped ceria were much smaller than those of the 10 mol% Zr-doped ceria. Furthermore, in the case of the same dopant, the resistance and resistivity of the sensor prepared from the solid state reaction at 1773 K were much smaller than those at 1673 K. The sensor using the 10 mol% Hf-doped ceria could be used as an oxygen gas sensor in wide oxygen partial pressure range and could be applicable to a λ sensor and a universal A/F sensor.

scholarly journals Surface phase diagrams of La-based perovskites towards the O-rich limit from first principles

2019 ◽  
Vol 21 (24) ◽  
pp. 12859-12871 ◽  
Author(s):  
Yang Li ◽  
Jie Yang ◽  
Yi-An Zhu ◽  
Zhi-Jun Sui ◽  
Xing-Gui Zhou ◽  
...  
Keyword(s):  
Phase Diagrams ◽  
First Principles ◽  
Dft Study ◽  
Surface Phase ◽  
Oxygen Gas

A DFT study of surface phase diagrams of La-based perovskites in equilibrium with oxygen gas.

Thermodynamic Stability of Buta-1,3-diene and But-1-ene on Pd(111) and (100) Surfaces under H2 Pressure: A DFT Study

2011 ◽  
Vol 115 (24) ◽  
pp. 12135-12149 ◽  
Author(s):  
Céline Chizallet ◽  
Gaëtan Bonnard ◽  
Emmanuel Krebs ◽  
Laure Bisson ◽  
Cécile Thomazeau ◽  
...  
Keyword(s):  
Thermodynamic Stability ◽  
Dft Study

DFT Study of the Thermodynamic Stability of Pd−Pt Bulk Oxide Phases

2008 ◽  
Vol 112 (35) ◽  
pp. 13623-13628 ◽  
Author(s):  
Arezoo Dianat ◽  
Nicola Seriani ◽  
Manfred Bobeth ◽  
Wolfgang Pompe ◽  
Lucio Colombi Ciacchi
Keyword(s):  
Thermodynamic Stability ◽  
Dft Study ◽  
Oxide Phases

Evolution of ZnO nanowires, nanorods, and nanosheets with an oxygen-assisted carbothermal reduction process

2004 ◽  
Vol 848 ◽  
Author(s):  
Jae-Hwan Park ◽  
Young-Jin Choi ◽  
Jae-Gwan Park
Keyword(s):  
Oxygen Partial Pressure ◽  
Partial Pressure ◽  
Carbothermal Reduction ◽  
Reduction Process ◽  
Zno Nanowires ◽  
Carrier Gas ◽  
Si Substrates ◽  
In Series ◽  
Oxygen Gas ◽  
Ar Gas

ABSTRACTA systematic hierarchical evolution of nanowires, nanorods, and nanosheets in ZnO, based on a oxygen-assisted carbothermal reduction process, was presented. Nanowires, nanorods, and nanosheets were synthesized in series with controlling oxygen partial pressure from 10-6 to 10-1. It was impossible to get ZnO nanowires with using Ar gas only and more than 1ppm of oxygen could successfully introduce the ZnO nanowires on the Si substrates at the downstream of the tube. The additional oxygen gas with Ar carrier gas could introduce not only the nanowires but also the combs and sheets. The details of nanocombs and nanosheets also were presented.

Thermodynamic Stability, Half-Metallic and Optical Properties of Sc 2 CoSi [001] Film: a DFT Study

2019 ◽  
Vol 71 (4) ◽  
pp. 455 ◽  
Author(s):  
Maliheh Amiri ◽  
Hossein Akbari ◽  
Bashir Nedaee-shakarab ◽  
Arash Boochani ◽  
Amin Aminian ◽  
...  
Keyword(s):  
Optical Properties ◽  
Thermodynamic Stability ◽  
Dft Study ◽  
Half Metallic

On the thermodynamic stability of the intermolecular association between Lewis acids and Lewis bases: a DFT study

2016 ◽  
Vol 135 (3) ◽  
Author(s):  
Marcos Becerra ◽  
Misael Real-Enriquez ◽  
Carlos Espinosa-Gavilanes ◽  
Cesar H. Zambrano ◽  
Rafael Almeida ◽  
...  
Keyword(s):  
Thermodynamic Stability ◽  
Lewis Acids ◽  
Dft Study ◽  
Lewis Bases ◽  
Intermolecular Association
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