The effect of size, charge state and composition on the binding of propene to yttrium-doped gold clusters.

ABSTRACT: The catalytic activity of metal clusters can be easily tuned by their size, charge state, or the introduction of dopant atoms. Here, the dopant-, charge- and size-dependent propene adsorption on gold (Au _n ⁺) and yttrium doped gold (Au _n-1Y⁺) clusters (n = 4-20) was investigated using combined gas-phase reaction studies and density functional theory computations. The increased charge transfer between the cluster and propene in the cationic clusters considerably enhances the propene binding on both pure and yttrium-doped species, compared to their neutral cluster counterparts, while yttrium-doping lowers the propene binding strength in a size-dependent way compared to the pure gold clusters. Chemical bonding and energy decompo

SUBMITTER: Barabas J 

PROVIDER: S-EPMC9040652 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature