Start
Oct 20, 2015 - 15:30
End
Oct 20, 2015 - 16:30
Venue
Room # 118 Chem. Engg. Dept.
Event Type
Speaker
Dr. Swagata Pahari NCL Pune.
Title
Exploring Membrane Materials for High Temperature Fuel cell Applications
Abstract: Our focus is on the development of novel high temperature polyelectrolyte membrane (PEM) for fuel cell having better proton conductivity than existing materials. We are working on PEM based on imidazole and H_3 PO_4 which act as proton conductor. Aromatic heterocyclic groups like imidazole triazole allow the fuel cell operations at higher temperature in absence of water. Classical molecular dynamics is carried out on phosphoric acid (PA) doped heterocyclic compounds with varied concentration of PA to understand hydrogen bond network its length and probable proton conductance pathway. The arrangement of PA and different types of intermolecular H-bonds in the different aromatic heterocyclic group containing systems are predicted and how it changes with varying concentration of PA is examined. Dynamic heterogeneity is observed in this binary system and correlation with structural arrangement of the system components is being established. Further to address the proton dynamics and transport mechanism in these systems first principle molecular dynamics simulation is performed. The structural arrangements of PA in these systems are compared with PA melt system which is known to have highest intrinsic proton conductivity serves as a benchmark. The contribution of hopping and vehicular mechanism towards proton dynamics for various heterocyclic group mixed with PA systems are compared. In the aim of predicting potential membrane materials DFT based quantum chemical methods are used for calculating proton affinity interaction energy and proton transport energy barrier on model membrane materials.