Ab Initio Study of Proton Transfer and Interfacial Properties in Phosphoric Acid-Doped Polybenzimidazole

摘要: Quantum mechanics calculations and hybrid ab initio/empirical molecular dynamics simulations using the ONIOM scheme have been used to investigate proton transfer interfacial properties in phosphoric acid (PA)-doped polybenzimidazole. indicate that hydrogen bonding between PA benzimidazole (with as donor) is major interaction polybenzimidazole at low PA-doping levels. Comparing energy barriers for different pathways indicates prone occur same molecules or a molecule its corresponding ion. The atom-centered density matrix propagation approach coupled with functional theoryand universalforcefield protonation of ‘‘¼N‐’’ atom on imidazole ring occurs when there are two more surrounding each ring. These conclusions agree experimental results literature.