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. (2015). Computational Investigation of Palladium Supported Boron Nitride Nanotube Catalysts. In EuropaCat XII Abstract book.
Computational Investigation of Palladium Supported Boron Nitride Nanotube Catalysts
SCHIMMENTI, ROBERTO;CORTESE, Remedios;FERRANTE, Francesco;PRESTIANNI, Antonio;DUCA, Dario
2015-01-01
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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