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.
Autori: | Schimmenti, R.; Cortese, R.; Ferrante, F.; Prestianni, A.; Duca, D. |
Titolo: | Computational Investigation of Palladium Supported Boron Nitride Nanotube Catalysts |
Settore Scientifico Disciplinare: | Settore CHIM/03 - Chimica Generale E Inorganica |
Data di creazione: | 2015-08-30 |
Nome del convegno: | Europacat XII |
Luogo del convegno: | Kazan |
Anno del convegno: | 30 agosto - 4 settembre 2015 |
Data di pubblicazione: | 2015 |
Numero di pagine: | 00 |
Citazione: | 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. |
Tipologia: | 0 - Proceedings (TIPOLOGIA NON ATTIVA) |
Appare nelle tipologie: | 0 - Proceedings (TIPOLOGIA NON ATTIVA) |
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