Challenges in the Theoretical Description of Nanoparticle Reactivity: Nano Zero-Valent Iron

TL;DR

This paper reviews computational approaches to understanding the reactivity of nano zero-valent iron (nZVI), highlighting recent progress, limitations, and future prospects with advanced methods like quantum Monte Carlo.

Contribution

It provides a comprehensive overview of computational models for nZVI reactivity and discusses potential of high-accuracy methods as computational power advances.

Findings

Recent examples demonstrate progress in modeling nZVI reactivity

Current methods have limitations in accuracy and scalability

Future methods like quantum Monte Carlo may overcome current challenges

Abstract

The reactivity of iron atoms, clusters and nanoparticles (nZVI) is of increasing interest owing to their important practical applications, ranging from the steel industry to water remediation technologies. Here, we provide an overview of computational methods and models that can be applied to study nZVI reactions and discuss their benefits and limitations. We also report current progress in calculations through recent examples treating the reactivity of nZVI particles. Finally, we consider the potential use of highly accurate methods with favorable scaling (such as quantum Monte Carlo or random phase approximation), which are currently considered too computationally expensive but are expected to become more amenable in the future as computer power increases.