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首页> 外文会议>11th fuel cell science, engineering, and technology conference 2013 >RECONSTRUCTION OF ANODE NANOSTRUCTURES FOR SOLID OXIDE FUEL CELLS
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RECONSTRUCTION OF ANODE NANOSTRUCTURES FOR SOLID OXIDE FUEL CELLS

机译：固体氧化物燃料电池阳极纳米结构的重建

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摘要

Previous research works on solid oxide fuel cells (SOFCs) have mainly focused on the large length scale phenomena, such as physical and chemical transport phenomena at macroscale. A new approach is proposed in this work, which combines concepts from all-atom (AA) modeling with coarse-graining (CG) molecular dynamics (MD) method to reveal the replacement mechanism of Yttria-Stabilized Zirconia (YSZ) and establish the nanostructures of a NiO-based anode and an YSZ-based electrolyte. Lattice constants of NiO and YSZ are obtained by special measurements. Nanocrystalline structures of anode and electrolyte material structures under disparate conditions are generated via Atomistic Simulation Environment (ASE). By combining this technique with the local lattice constants, the effect of temperature on crystal formation and the influence of sintering conditions on the volume shrinkage are predicted. The combined AA-CG-MD method is validated and subsequently applied to an equilibrated anode and electrolyte nanostructures with a box length of 50 nm. The resulting nanostructures of the materials show good agreement with the distributions from experiments based on Transmission/Scanning Electron Microscopy (TEM/SEM) techniques, and provide insight into atom/pore distribution and the volume shrinkage at a length scale which is expanded into atomistic/molecular dynamics simulation to capture the best materials' performance and the balance of oxygen-ion conductivity and material stability.
机译：先前关于固体氧化物燃料电池（SOFC）的研究工作主要集中在大尺度现象，例如宏观尺度上的物理和化学传输现象。在这项工作中提出了一种新方法，该方法将全原子（AA）建模的概念与粗粒度（CG）分子动力学（MD）方法相结合，以揭示氧化钇稳定氧化锆（YSZ）的取代机理并建立纳米结构基于NiO的阳极和基于YSZ的电解质。 NiO和YSZ的晶格常数通过特殊测量获得。阳极和电解质材料结构在不同条件下的纳米晶体结构是通过原子模拟环境（ASE）生成的。通过将该技术与局部晶格常数相结合，可以预测温度对晶体形成的影响以及烧结条件对体积收缩的影响。验证了组合的AA-CG-MD方法，随后将其应用于盒长为50 nm的平衡阳极和电解质纳米结构。所得材料的纳米结构与基于透射/扫描电子显微镜（TEM / SEM）技术的实验中的分布显示出良好的一致性，并提供了对原子/孔分布以及长度尺度上的体积收缩的洞察力，该体积尺度被扩展为原子/分子动力学模拟可捕获最佳材料的性能以及氧离子传导性和材料稳定性之间的平衡。

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