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• W2269036622 abstract "Abstract The interaction of Pd atoms and Pd n ( n  = 4 and 6) clusters with the regular three-dimensional (3D) and layered 2D Silicalite-1 was investigated computationally. The interaction of Pd clusters with Silicalite-1 is driven by dispersion interactions, and has only a small electrostatic contribution, therefore, Pd clusters are preferably located inside the channel system of bulk Silicalite-1. The Pd 6 cluster fits inside the main channel, where the density of framework atoms around the metal cluster is larger. The interaction of a single Pd atom with Silicalite-1 is stronger with dominant contributions coming from induction and electrostatic effects; isolated Pd atoms preferably bind in the vicinity of surface silanol on the external surface. These conclusions are based on the calculations employing the periodic models of Silicalite-1 and DFT/CC correction scheme that accounts for the dispersion interactions. The DFT/CC approach provides a reliable description of the system based on CCSD(T) calculations for cluster models. The comparison of different exchange-correlation functionals with and without dispersion correction is also shown. It can be concluded that commonly employed functionals underestimate the interaction between Pd–silica and adding the dispersion correction either empirical or non-local causes significant overestimation of the Pd–silica interaction energy." @default.
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• W2269036622 date "2016-11-01" @default.
• W2269036622 modified "2023-09-24" @default.
• W2269036622 title "The interaction of Pd clusters with the bulk and layered two-dimensional Silicalite-1 supports" @default.
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• W2269036622 doi "https://doi.org/10.1016/j.cattod.2016.01.008" @default.
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