Computational Study of the Solid-State Incorporation of Sn(II) Acetate into Zeolite β.

ABSTRACT: Sn-doped zeolites are potent Lewis acid catalysts for important reactions in the context of green and sustainable chemistry; however, their synthesis can have long reaction times and harsh chemical requirements, presenting an obstacle to scale-up and industrial application. To incorporate Sn into the β zeolite framework, solid-state incorporation (SSI) has recently been demonstrated as a fast and solvent-free synthetic method, with no impairment to the high activity and selectivity associated with Sn-β for its catalytic applications. Here, we report an ab initio computational study that combines periodic density functional theory with high-level embedded-cluster quantum/molecular mechanical (QM/MM) to elucidate the mechanistic steps in the synthetic process. Initially, once the Sn(I

SUBMITTER: Beynon OT 

PROVIDER: S-EPMC10544035 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature