Lin Li

TL;DR: D density functional theory calculations on highly parallel computing resources are used to study size-dependent changes in the chemical and electronic properties of platinum (Pt) for a number of fixed freestanding clusters and find that the surface catalytic properties of the clusters converge to the single crystal limit.

TL;DR: In this article, the authors used density functional theory to study adsorption of representative adsorbates, CO and O, on the late transition metals Co, Ni, Cu, Ir, Pd, Ag, Rh, Pt and Au.

TL;DR: It is found that surface tension of the clusters induces a compression, which weakens the bonding of adsorbates compared with the bonding on extended surfaces, which is largest at low coverage and decreases, even changing sign, at higher coverages where the strain changes from compressive to tensile.

TL;DR: In this paper, the authors present a model based on the local coordination environment of metal atoms that can be used to provide total energy estimates for metal nanoparticles in a space of generic configurations, based only on a small set of density functional theory calculations of single metal atom adsorption on metal slabs.

TL;DR: A kinetic Monte Carlo (kMC) model for simulating the movement of platinum particles on supports, based on atom-by-atom diffusion on the surface of the particle, was proposed in this paper.