Advanced

Reconstruction of Anode Nanostructures for Solid Oxide Fuel Cells

Wang, Yan-feng; Yuan, Jinliang LU ; Sundén, Bengt LU and Hu, Yu-li (2014) 11th ASME Fuel Cell Science, Engineering, and Technology Conference In PASME 2013 11th International Conference on Fuel Cell Science, Engineering and Technology collocated with the ASME 2013 Heat Transfer Summer Conference and the ASME 2013 7th International Conference on Energy Sustainability p.001-005
Abstract
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 coarsegraining (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... (More)
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 coarsegraining (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. (Less)
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Chapter in Book/Report/Conference proceeding
publication status
published
subject
keywords
Reconstruction, Nanostructure, Grain growth, Volume shrinkage, AA-CG-MD, method, Anode, SOFC
in
PASME 2013 11th International Conference on Fuel Cell Science, Engineering and Technology collocated with the ASME 2013 Heat Transfer Summer Conference and the ASME 2013 7th International Conference on Energy Sustainability
pages
001 - 005
publisher
American Society Of Mechanical Engineers (ASME)
conference name
11th ASME Fuel Cell Science, Engineering, and Technology Conference
external identifiers
  • WOS:000349884900023
  • Scopus:84892764351
ISBN
978-0-7918-5552-2
DOI
10.1115/FuelCell2013-18267
language
English
LU publication?
yes
id
35884c6f-3b44-455f-8bb3-64cf3fbbcf98 (old id 5172928)
date added to LUP
2015-03-25 10:54:37
date last changed
2017-01-01 07:55:22
@inproceedings{35884c6f-3b44-455f-8bb3-64cf3fbbcf98,
  abstract     = {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 coarsegraining (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.},
  author       = {Wang, Yan-feng and Yuan, Jinliang and Sundén, Bengt and Hu, Yu-li},
  booktitle    = {PASME 2013 11th International Conference on Fuel Cell Science, Engineering and Technology collocated with the ASME 2013 Heat Transfer Summer Conference and the ASME 2013 7th International Conference on Energy Sustainability},
  isbn         = {978-0-7918-5552-2},
  keyword      = {Reconstruction,Nanostructure,Grain growth,Volume shrinkage,AA-CG-MD,method,Anode,SOFC},
  language     = {eng},
  pages        = {001--005},
  publisher    = {American Society Of Mechanical Engineers (ASME)},
  title        = {Reconstruction of Anode Nanostructures for Solid Oxide Fuel Cells},
  url          = {http://dx.doi.org/10.1115/FuelCell2013-18267},
  year         = {2014},
}