A QM/MM investigation is reported dealing with the nucleation and growth of small palladium clusters, up to Pd8 , on the outer surface of a suitable model of boron nitride nanotube (BNNT). It is shown that the BNNT could have a template effect on the cluster growth, which is due to the interplay between Pd-N and Pd-Pd interactions as well as to the matching of the B3N3 ring and the Pd(111) face arrangement. The values for the clusters adsorption energies reveal a relatively strong physisorption, which suggests that in particular conditions the BNNTs could be used as supports for the preparation of shape-controlled metal cluster
Schimmenti, R.; Cortese, R.; Ferrante, F.; Prestianni, A.; Duca, D. (30 agosto - 4 settembre 2015).Computational Investigation of Palladium Supported Boron Nitride Nanotube Catalysts.
Computational Investigation of Palladium Supported Boron Nitride Nanotube Catalysts
SCHIMMENTI, ROBERTO;CORTESE, Remedios;FERRANTE, Francesco;PRESTIANNI, Antonio;DUCA, Dario
Abstract
A QM/MM investigation is reported dealing with the nucleation and growth of small palladium clusters, up to Pd8 , on the outer surface of a suitable model of boron nitride nanotube (BNNT). It is shown that the BNNT could have a template effect on the cluster growth, which is due to the interplay between Pd-N and Pd-Pd interactions as well as to the matching of the B3N3 ring and the Pd(111) face arrangement. The values for the clusters adsorption energies reveal a relatively strong physisorption, which suggests that in particular conditions the BNNTs could be used as supports for the preparation of shape-controlled metal cluster
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