Predicting Structural Feasibility of Silica and Germania Zeolites

摘要: High throughput experimental techniques for zeolite synthesis, combined with the introduction of germanium in synthesis gel, have allowed an increase number new zeolites, especially those containing large and extralarge pores. Zeolite phases Si/Ge as tetrahedral atoms stabilize certain unique topologies. One particular feature Ge-containing zeolites is stabilization small TOT (T = Si, Ge) angles compared to their silica counterparts. This study employs computational chemistry calculate rationalize relative stability silicates germanates. Atomistic force fields are used simulate structural properties experimentally synthesized Si/Ge-containing ab initio Hartree−Fock methodology estimate energetics angles. It shown that each topology only compatible ranges angles, and, depending on chemical composition, this induces or strain...