Protons and other defects in BaCeO3: a computational study

Glöckner, Ronny

doi:10.1016/s0167-2738(99)00070-3

Cited by 140 publications

(133 citation statements)

References 11 publications

Supporting

Mentioning

116

Contrasting

Order By: Relevance

“…Results of atomistic simulations yielded a negative water dissolution enthalpy for CaZrO 3 , SrZrO 3 and BaCeO 3 , indicating that the proton conductivity is predominant at low temperatures in these perovskites, in agreement with experimental results 40,48,49 . It is known that the enthalpy of water incorporation, ΔH H 2 O , changes with the type of the dopant and in lower magnitude with its content.…”

Section: Incorporation and Proton Transport Mechanismssupporting

confidence: 83%

See 1 more Smart Citation

Properties and applications of perovskite proton conductors

2010

View full text Add to dashboard Cite

A brief overview is given of the main types and principles of solid-state proton conductors with perovskite structure. Their properties are summarized in terms of the defect chemistry, proton transport and chemical stability. A good understanding of these subjects allows the manufacturing of compounds with the desired electrical properties, for application in renewable and sustainable energy devices. A few trends and highlights of the scientific advances are given for some classes of protonic conductors. Recent results and future prospect about these compounds are also evaluated. The high proton conductivity of barium cerate and zirconate based electrolytes lately reported in the literature has taken these compounds to a highlight position among the most studied conductor ceramic materials.

show abstract

Section: Incorporation and Proton Transport Mechanismssupporting

confidence: 83%

“…The substitution of the Ba A-sites by a higher ionic radius dopant like La 3+ or Sm 3+ has been proposed after theoretical calculations 40 ( Equation 9). …”

Section: Defect Chemistrymentioning

confidence: 99%

Properties and applications of perovskite proton conductors

2010

View full text Add to dashboard Cite

show abstract

“…Based on first principles calculations the energy of formation for the partly Schottky-type defects, reaction (3), are 3.21, 2.80 and 2.58 eV for BaCeO 3 , BaZrO 3 and BaTiO 3 , respectively. 18,20,21 The energy of formation is varying in the opposite manner compared to the experimental activation energy (Figure 3). The concentration of point defects in the ceramics is controlled by the sintering conditions, but annihilation of point defects may occur during cooling and subsequent annealing at temperatures below the sintering temperature.…”

Section: Ba Xmentioning

confidence: 92%

134Ba diffusion in polycrystalline BaMO3 (M = Ti, Zr, Ce)

et al. 2017

View full text Add to dashboard Cite

Cation diffusion in functional oxide materials is of fundamental interest, particularly in relation to interdiffusion of cations in thin film heterostructures and chemical stability of materials in high temperature electrochemical devices. Here we report on 134Ba tracer diffusion in polycrystalline BaMO3 (M = Ti, Zr, Ce) materials. The dense BaMO3 ceramics were prepared by solid state sintering, and thin films of 134BaO were deposited on the polished pellets by drop casting of an aqueous solution containing the Ba-tracer. The samples were subjected to thermal annealing and the resulting isotope distribution profiles were recorded by secondary ion mass spectrometry. The depth profiles exhibited two distinct regions reflecting lattice and grain boundary diffusion. The grain boundary diffusion was found to be 4-5 orders of magnitude faster than the lattice diffusion for all three materials. The temperature dependence of the lattice and grain boundary diffusion coefficients followed an Arrhenius type behaviour, and the activation energy and pre-exponential factor demonstrated a clear correlation with the size of the primitive unit cell of the three perovskites. Diffusion of Ba via Ba-vacancies was proposed as the most likely diffusion mechanism.

show abstract

“…In fact, proton incorporation is found to be exothermic, suggesting an energetic stabilisation of the protonic defects with increased doping. [17,18] An extremely relevant aspect of any material that should be used in a device is the study of its structural behaviour as a function of temperature. In the present literature it is possible to find exhaustive work related to the high-temperature structural behaviour of pure BaCeO 3 [19,20].…”

Section: Introductionmentioning

confidence: 99%

Correlation between Thermal Properties, Electrical Conductivity, and Crystal Structure in the BaCe_0.80Y_0.20O_2.9 Proton Conductor

2008

View full text Add to dashboard Cite

In this paper we report an extensive neutron diffraction investigation at high temperature on the BaCe 0.80 Y 0.20 O 2.9 proton conducting material. Our results precisely define the structural evolution of the compound as a function of temperature which is from a monoclinic (room temperature) to a cubic (800°C) structure. Neutron data have been correlated to calorimetric measurements (TGA and DSC) and conductivity properties of the material.

show abstract

Protons and other defects in BaCeO3: a computational study

Cited by 140 publications

References 11 publications

Properties and applications of perovskite proton conductors

Properties and applications of perovskite proton conductors

134Ba diffusion in polycrystalline BaMO3 (M = Ti, Zr, Ce)

Correlation between Thermal Properties, Electrical Conductivity, and Crystal Structure in the BaCe_0.80Y_0.20O_2.9 Proton Conductor

Contact Info

Product

Resources

About

Protons and other defects in BaCeO3: a computational study

Cited by 140 publications

References 11 publications

Properties and applications of perovskite proton conductors

Properties and applications of perovskite proton conductors

134Ba diffusion in polycrystalline BaMO3 (M = Ti, Zr, Ce)

Correlation between Thermal Properties, Electrical Conductivity, and Crystal Structure in the BaCe0.80Y0.20O2.9 Proton Conductor

Contact Info

Product

Resources

About

Correlation between Thermal Properties, Electrical Conductivity, and Crystal Structure in the BaCe_0.80Y_0.20O_2.9 Proton Conductor