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

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.