Computational strategies to address the catalytic activity of nanoclusters

Abstract

Metal nanoclusters have been emerged as imperative elements of heterogenous catalysis. Remarkably different properties from the bulk at the atomic level asserts construction of unique principles for understanding nanocluster catalysis. Computational studies abided by delicate theoretical framework are versatile tools for unveiling the structural, energetic, and mechanistic aspects of nanocluster-based catalysis. Unlike other systems, nanoclusters feature properties derived from the unique surface structure, size dependence, and dynamics insisting fine-tuning of computational approaches for accurate prediction of catalytic properties. Finding a balance between realistic simulation and computational affordability is of pressing priority. We highlight the urgency of computational models and practices to be updated by learning from the recent developments in this field. Focus is given to less explored factors governing the catalytic potential of nanoclusters. This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Density Functional Theory Structure and Mechanism > Reaction Mechanisms and Catalysis. © 2020 Wiley Periodicals LLC.