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

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.