A phenomenological study of yttria-stabilized zirconia at 1300 K with the Green-Kubo formulation and equilibrium molecular dynamics

Huerta, Gerardo Valadez; Kelle, A.; Kabelac, Stephan

doi:10.1016/j.chemphys.2017.01.011

Cited by 10 publications

(22 citation statements)

References 41 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…We believe that the processes across the cell are the most relevant to give insights of the coupled mechanisms and, thus, we limit our study to the spatial dimension perpendicular to the cell area. The coefficients to describe the electrolyte are taken from our previous MD study [40]. These values agree with the experimental data and are calculated from a single "experiment".…”

Section: Introductionmentioning

confidence: 59%

“…Entropy 2018, 20, x FOR PEER REVIEW 3 of 19 coefficients to describe the electrolyte are taken from our previous MD study [40]. These values agree with the experimental data and are calculated from a single "experiment".…”

Section: Materials and Experimental Methodsmentioning

confidence: 72%

“…The current density j describes the flux of electrons transported along with the ionic fluxes J e k with k = Z, Y, O for Zr 4+ , Y 3+ and O 2− . The conductivities L kk are given by the auto correlation function (ACF) of the micro ionic fluxes [40] and L ϕϕ by the current ACF [45]. Due to polarization, the micro ionic fluxes may not necessarily be proportional to j, resulting in coefficients with completely different natures.…”

Section: Mathematical Description Of the Solid Oxide Electrolytementioning

confidence: 99%

“…The parameters needed to describe the exchange current density j i 0 in Equations (26) und (27) are derived directly from experiments (see next section). In the case of the electrolyte (∆y e = 160 × 10 −6 m), we analyze different YSZ compositions and take the values for the phenomenological coefficients from our previous work (see Table 2) [40]. Table 1.…”

Section: Computational Detailsmentioning

confidence: 99%

“…For an overall simulation model based on the NET-approach all conductivities L ij need to be known [38]. These coefficients can be estimated from known (effective) standard transport coefficients [20,39,40], for example:…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Impact of Multi-Causal Transport Mechanisms in an Electrolyte Supported Planar SOFC with (ZrO2)x−1(Y2O3)x Electrolyte

Huerta¹,

Flasbart²,

Marquardt³

et al. 2018

Entropy

View full text Add to dashboard Cite

The calculation of the entropy production rate within an operational high temperature solid oxide fuel cell (SOFC) is necessary to design and improve heating and cooling strategies. However, due to a lack of information, most of the studies are limited to empirical relations, which are not in line with the more general approach given by non-equilibrium thermodynamics (NET). The SOFC 1D-model presented in this study is based on non-equilibrium thermodynamics and we parameterize it with experimental data and data from molecular dynamics (MD). The validation of the model shows that it can effectively describe the behavior of a SOFC at 1300 K. Moreover, we show that the highest entropy production is present in the electrolyte and the catalyst layers, and that the Peltier heat transfer is considerable for the calculation of the heat flux in the electrolyte and cannot be neglected. To our knowledge, this is the first validated model of a SOFC based on non-equilibrium thermodynamics and this study can be extended to analyze SOFCs with other solid oxide electrolytes, with perovskites electrolytes or even other electrochemical systems like solid oxide electrolysis cells (SOECs).

show abstract

Section: Introductionmentioning

confidence: 59%

Section: Materials and Experimental Methodsmentioning

confidence: 72%