Morphology of Nanoclusters and Nanopillars Formed in Nonequilibrium Surface Growth for Catalysis Applications

TL;DR

This paper models the growth of nanoclusters and nanopillars using kinetic Monte Carlo simulations to understand their surface morphologies for catalysis, identifying optimal growth conditions and active site properties.

Contribution

It introduces a kinetic Monte Carlo model to analyze nanostructure formation and surface features relevant for catalytic activity, highlighting optimal growth regimes and active site characteristics.

Findings

FCC-symmetry surface features emerge during growth

Fraction of desirable active sites can be evaluated

Optimal growth regimes are suggested

Abstract

We consider growth of nanoclusters and nanopillars in a model of surface deposition and restructuring yielding morphologies of interest in designing catalysis applications. Kinetic Monte Carlo numerical modeling yields examples of the emergence of FCC-symmetry surface features, allowing evaluation of the fraction of the resulting active sites with desirable properties, such as (111)-like coordination, as well as suggesting the optimal growth regimes.