, Volume 19, Issue 3, pp 1143-1151

Theoretical study on the encapsulation of Pd3-based transition metal clusters inside boron nitride nanotubes

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Abstract

Chemical functionalization of the boron nitride nanotube (BNNT) allows a wider flexibility in engineering its electronic and magnetic properties as well as chemical reactivity, thus making it have potential applications in many fields. In the present work, the encapsulation of 13 different Pd3M (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Pd, Pt, and Au) clusters inside the (10, 0) BNNT has been studied by performing comprehensive density functional theory (DFT) calculations. Particular attention is paid to searching for the stable configurations, calculating the corresponding binding energies, and evaluating the effects of the encapsulation of Pd3M cluster on the electronic and magnetic properties of BNNT. The results indicate that all the studied Pd3M clusters can be stably encapsulated inside the (10, 0) BNNT, with binding energies ranging from −0.96 (for Pd3Sc) to −5.31 eV (for Pd3V). Moreover, due to a certain amount of charge transfer from Pd3M clusters to BNNT, certain impurity states are induced within the band gap of pristine BNNT, leading to the reduction of the band gap in various ways. Most Pd3M@BNNT nanocomposites exhibit nonzero magnetic moments, which mainly originate from the contribution of the Pd3M clusters. In particular, the adsorption of O2 molecule on BNNT is greatly enhanced due to Pd3M encapsulation. The elongation of O-O bonds of the adsorbed O2 molecules indicates that Pd3M@BNNT could be used to fabricate the oxidative catalysis.