A Molecular Dynamics Study on the Adsorption of Methane-Ammonia Mixed Fuel on Ni-YSZ Anode

Abstract

In this study, a molecular dynamics simulation is conducted to explore the adsorption behavior of methane-ammonia mixed fuel on the Ni-yttria stabilized zirconia (YSZ) anode in solid oxide fuel cells (SOFCs). It is found that compared to methane, water and ammonia readily adsorb on YSZ. Water exhibits stronger adsorption than ammonia owing to strong interaction between water and YSZ and the formation of hydrogen bonding network. This suggests that water may reduce the amount of ammonia available on the Ni surface by hindering the ammonia adsorption on YSZ, leading to a decreased rate of the ammonia decomposition reaction.