Enhanced interaction of nickel clusters with pyridinic-N (B) doped graphene using DFT simulation

Publication date: 15 November 2017 Source:Computational and Theoretical Chemistry, Volume 1120 Author(s): Xuan Zhou, Wei Chu, Wenjing Sun, Yanan Zhou, Ying Xue The doping effects of nitrogen or boron atom on the stability of defective graphene supported Ni n (n =1–6) clusters were explored using density functional theory (DFT) approaches, while the configurations of pyridinic-B and pyridinic-N doped defective graphene (PBG, PNG) were constructed. The binding energies of Ni n clusters on doped defective graphene are both higher than that of Ni n on pristine graphene (PG). It is indicated that the interaction between Ni n clusters and doped graphene is enhanced. PBG has a stronger interaction with Ni n clusters than PNG, and shows a more favorable ability to stabilize Ni n clusters. Further, both PBG and PNG carriers provide sufficient positions for binding Ni atoms. The binding site for Ni1 and Ni2 cluster on PBG shifts from the vacancy site to the five-membered ring for Ni3 - Ni6 clusters. For the PNG, the defects are the anchoring sites for depositing Ni n clusters. According to the Hirshfeld charge analysis, the Ni n -PBG system shows a different charge transfer way from Ni n -PNG. Graphical abstract

Source: Computational and Theoretical Chemistry - October 27, 2017 Category: Chemistry Source Type: research