The structures, stabilities and electronic properties of PdnB (n = 1–10) clusters

Publication date: 15 September 2019Source: Computational and Theoretical Chemistry, Volume 1164Author(s): Jianfeng Wang, Wenshu Hao, Li-Juan Ma, Jianfeng Jia, Hai-Shun WuAbstractRecently experiments proved that Pd catalyst modified with subsurface B atoms had ultra selectivity in selected partial hydrogenation reaction. To make clear the effect of interstitial B atom, the structures, stabilities and electronic properties of PdnB (n = 1–10) clusters have been analyzed by density functional theory. B atom takes residence in octahedral positions of the Pdn, which just is interstitial lattice sites of Pd catalyst. B atom is easily incorporated into when Pd:B ≧ 6:1. The magic numbers of PdnB(n = 1–10) clusters is 6. The Pd6B happens to be the unit structure of Pd-B catalyst. Based on the analysis of structure parameters, electronic properties and d-band of Pd6B, we conclude that the improvement of Pd catalyst by interstitial B atom is mainly due to lattice expansion, strong electronic effect and hindering interstitial H atom.Graphical abstract

Source: Computational and Theoretical Chemistry - August 15, 2019 Category: Chemistry Source Type: research