Enhancing 4-propylheptane dissociation with nickel nanocluster based on molecular dynamics simulations

In the present work, a 0.4 nm nickel cluster has been theoretically studied. Its equilibrium structural parameters have been calculated by the OFF method based on the PBEH1PBE hybrid functional and split valence -basis settanI2DZ including effective core potentials. we have systematically considered diverse spin states of this cluster and find out its ground state. The relative stability of these states depends on the HOMO-LUMO gap. The interaction of the Ni-6 with 4-propylheptane C10H22 has been studied to simulate the process of catalytic cracking of hydrocarbons. The optimization of this structure has been performed by the omega PBE/LanI2DZ_ecp method (the TeraChem V.1.9 program package) with no symmetry restrictions; the electron shells of the metal were described by effective core pseudopotentials. For visualization and quantitative estimation of the bonding bonds between the nickel nanocluster and 4-propylheptane, the analysis of weak interactions based on RGD has been performed. To confirm the proposition about the formation of Ni-H bonds, we have scrutinized critical points of electronic density. Values of laplasian of electronic density and Bader atomic charge distribution in the global minimum of the total energy have been estimated by the AIMAll 15.05.18 program suite. Finally, we have simulated interaction of Ni6 with 4-propylheptane in terms of the Born-Oppenheimer ab initio molecular dynamics. The results of the molecular dynamics simulation provide pair radial distribution function C-H at 1500 degrees C and a detailed picture of the processes occurring in the system. (C) 2017 Elsevier Inc. All rights reserved.