The dependence on ammonia pretreatment of N−O activation by Co(II) sites in zeolites: a DFT and ab initio molecular dynamics study

This work is focused on the donor properties of cobalt-exchanged cationic sites in zeolites. It is based on cluster and periodic density functional theory modeling for relevant {[Co(II)(NH 3 ) n ]–NO} adducts, where Co(II) means a cobalt cation embedded either in a periodic model of chabasite (CHA)...

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