On the Preferential Location of Al and Proton Siting in Zeolites: A Computational and Infrared Study

摘要: Force field atomistic simulations have been used to investigate the Al preferential location and proton siting in zeolites, role of template is shown be crucial order elucidate acid site distributions. Therefore, it not energy final structure what controls distribution, but rather energetics during synthesis process (zeolite+SDA) that has considered, this sense directing agent (SDA) accommodation within microporous space acts only as a director also distribution. Once distribution known, positively charged SDA can removed from calculation substituted by protons population four each center calculated corresponding energies. Also, methodology allows compute OH stretching frequencies and, therefore, map frequencies, relative obtained which gives simulation th...