6533b832fe1ef96bd129b338

RESEARCH PRODUCT

Computational Investigation of Palladium Supported Boron Nitride Nanotube Catalysts

Roberto SchimmentiRemedios CorteseFrancesco FerranteAntonio PrestianniDario Duca

subject

Settore CHIM/03 - Chimica Generale E InorganicaDFT PALLADIUM BORON NITRIDE SUPPORTED CATALYST

description

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

yearjournalcountryeditionlanguage
2015-01-01
http://hdl.handle.net/10447/147962