Hydrogen oxidation and proton transport at the Ni–zirconia interface in solid oxide fuel cell anodes: Quantum chemical predictions

Anderson, Alfred B.; Vayner, Ellen

doi:10.1016/j.ssi.2006.05.032

Cited by 26 publications

(26 citation statements)

References 14 publications

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“…One solution is through molecular modeling of surface species, such as that reported by Anderson and Vayner 107 . They found that quantum chemical calculations for the activation energy for hydrogen spillover gave the same order of magnitude as experimental studies at open circuit.…”

Section: Sofc Modelingmentioning

confidence: 99%

Thermodynamics and Kinetics of the Interaction of Carbon and Sulfur with Solid Oxide fuel Cell Anodes

Offer

Mermelstein

Brightman

et al. 2009

Journal of the American Ceramic Society

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Fuel cells are likely to play a key role in any low-carbon economy. Solid oxide fuel cells (SOFCs) are currently capable of sustained and continuous operation on high-purity fuels, but they must demonstrate that they can overcome a number of challenges before they are commercially viable on a large scale. Fuels such as natural gas, and those derived from renewable sources such as gasified biomass, contain many contaminants, typically sulfur-and carbon-containing compounds. To address this it will be necessary to improve our understanding of failure modes in operating SOFCs, and act on this to reduce degradation rates. A combination of techniques will be needed to develop a rigorous approach to understanding and mitigating degradation. The intent of this article is to present a synopsis of the current state of the art in our understanding of the effect of carbon and sulfur on SOFC anodes. Emphasis is placed on the comparison between thermodynamic and kinetic models, and experimental validation of these. In particular the applicability of thermodynamic models to the study of such contaminants is questioned. Additionally the uses of multiscale kinetic models capable of predicting transient conditions are reviewed alongside recent analytical techniques necessary for their validation.

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Section: Sofc Modelingmentioning

confidence: 99%

Thermodynamics and Kinetics of the Interaction of Carbon and Sulfur with Solid Oxide fuel Cell Anodes

Offer

Mermelstein

Brightman

et al. 2009

Journal of the American Ceramic Society

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“…In a SOC, the influence of the zirconia can play an important role, too [29][30][31]. Water-gas shift reactions and internal reformings with methane are also taken into consideration [32][33][34][35].…”

Section: B Agglomeration Due To the Ostwald Ripeningmentioning

confidence: 99%

Degradation Mechanisms in Solid-Oxide Fuel and Electrolyzer Cells: Analytical Description of Nickel Agglomeration in a Ni/YSZ Electrode

et al. 2017

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The microstructural evolution of a porous electrode consisting of a metal-ceramic matrix, consisting of nickel and yttria-stabilized zirconia (YSZ), is one of the main degradation mechanisms in a solid-oxide cell (SOC), in either fuel cell or electrolyzer mode. In that respect, the agglomeration of nickel particles in a SOC electrode leads to a decrease in the electronic conductivity as well as in the active catalytic area for the oxidation-reduction reaction of the fuel-water steam. An analytical model of the agglomeration behavior of a Ni=YSZ electrode is proposed that allows for a quantitative description of the nickel agglomeration. The accuracy of the model is validated in terms of a comparison with experimental degradation measurements. The model is based on contact probabilities of nickel clusters in a porous network of nickel and YSZ, derived from an algorithm of the agglomeration process. The iterative algorithm is converted into an analytical function, which involves structural parameters of the electrode, such as the porosity and the nickel content. Furthermore, to describe the agglomeration mechanism, the influence of the steam content and the flux rate are taken into account via reactions on the nickel surface. In the next step, the developed agglomeration model is combined with the mechanism of the Ostwald ripening. The calculated grain-size growth is compared to measurements at different temperatures and under low flux rates and low steam content, as well as under high flux rates and high steam content. The results confirm the necessity of connecting the two mechanisms and clarify the circumstances in which the single processes occur and how they contribute to the total agglomeration of the particles in the electrode.

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“…The anode is an important constituent part of the SOFC and has been intensively investigated. [3][4][5] In recent years, lots of experimental [6][7][8] and theoretical studies [9][10][11][12][13][14][15][16][17][18] have focused on understanding the mechanism and kinetics of hydrogen oxidation at the anode of nickel supported on yttria-stabilized zirconia (Ni/YSZ). Although it is well-known that the triple-phase boundary (TPB) between Ni, YSZ, and gas plays a vital role in the SOFCs, the underlying mechanism details are still ambigu-ous and remain a matter of debate.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Study on the Microstructure of Triple-Phase Boundaries in the Ni/Yttria-Stabilized Zirconia Anode

Zhao-Ming¹,

Wang²,

Zhang³

et al. 2014

Acta Physico-Chimica Sinica

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Using the classical Monte Carlo method and density functional theory (DFT) calculations, various stable adsorption configurations for the Ni/yttria-stabilized zirconia anode (Ni/YSZ) were predicted. Compared with previously reported results, more stable triple phase boundary structures were found. Based on these optimized configurations, charge transfer is discussed in detail, as O ion migration occurs where electron transfer from YSZ to Ni is important in describing the electrochemical reaction at the anodes of the solid oxide fuel cells. We thus analyzed the possible factors that affect the degree of electron transfer. The results indicate that a new electrochemical mechanism is at work in the Ni/YSZ system.

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Hydrogen oxidation and proton transport at the Ni–zirconia interface in solid oxide fuel cell anodes: Quantum chemical predictions

Cited by 26 publications

References 14 publications

Thermodynamics and Kinetics of the Interaction of Carbon and Sulfur with Solid Oxide fuel Cell Anodes

Thermodynamics and Kinetics of the Interaction of Carbon and Sulfur with Solid Oxide fuel Cell Anodes

Degradation Mechanisms in Solid-Oxide Fuel and Electrolyzer Cells: Analytical Description of Nickel Agglomeration in a Ni/YSZ Electrode

First-Principles Study on the Microstructure of Triple-Phase Boundaries in the Ni/Yttria-Stabilized Zirconia Anode

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