纳米颗粒反应性理论描述中的挑战：纳米零价铁
Challenges in the Theoretical Description of Nanoparticle Reactivity: Nano Zero-Valent Iron
摘要：
铁原子、团簇和纳米颗粒（nZVI）的反应性由于其重要的实际应用而越来越受到关注，从钢铁工业到水修复技术。在这里，我们提供了一个概述的计算方法和模型，可以应用于研究nZVI反应，并讨论其优点和局限性。我们还报告了目前的进展，通过最近的例子处理nZVI粒子的反应性计算。最后，我们考虑了具有良好尺度的高精度方法（如量子蒙特卡罗或随机相位近似）的潜在用途，这些方法目前被认为计算成本太高，但随着计算机能力的增加，预计将来会变得更加可靠。
英文摘要：
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.
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