Density Functional Theory (Dft) Applied To The Study Of The Reactivity Of Platinum Surface Modified By Nickel Nanoparticles

Abstract

Density functional theory (DFT) has provided the basis for rigorous mathematical definitions of
reactivity descriptors like chemical potential, electronegativity, chemical hardness, softness, etc. In this
work the density functional descriptors of chemical reactivity are reported to characterize the clean
platinum surfaces, Pt(100) and Pt(111), and Pt surface modified by nickel nanoparticles. We found
that the modified surfaces are more reactive than the clean Pt surfaces and the active sites are located
in the centre of the cluster which favours the formation of islands of atoms onto these surfaces.