Chemical transformations and transport phenomena at interfaces
Chemical transformations and transport phenomena at interfaces
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DOI：
10.1002/wcms.1639
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发表时间：
2022-10
期刊：
影响因子：
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通讯作者：
Hongxia Hao;Luis Ruiz Pestana;Jin Qian;Meili Liu;Qiang Xu;T. Head‐Gordon
中科院分区：
文献类型：
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作者：
Hongxia Hao;Luis Ruiz Pestana;Jin Qian;Meili Liu;Qiang Xu;T. Head‐Gordon
界面，分隔物质的两种或更多种化学成分和/或相的边界，改变基本的化学和物理性质，包括选择性的热力学，过渡态，化学反应的途径，成核事件和相生长，以及动力学屏障和传质和传热机制。虽然在推进更界面敏感的实验方法方面取得了进展，但它们的解释需要新的理论方法和模型，这些方法和模型反过来可以进一步阐述微观物理学，使界面化学与体相相比如此独特。在这篇综述中，我们描述了一些最新的理论努力，在建模接口，以及已经了解到的运输和化学转化发生在空气-液体和固-液体界面。
Interfaces, the boundary that separates two or more chemical compositions and/or phases of matter, alters basic chemical and physical properties including the thermodynamics of selectivity, transition states, and pathways of chemical reactions, nucleation events and phase growth, and kinetic barriers and mechanisms for mass transport and heat transport. While progress has been made in advancing more interface‐sensitive experimental approaches, their interpretation requires new theoretical methods and models that in turn can further elaborate on the microscopic physics that make interfacial chemistry so unique compared to the bulk phase. In this review, we describe some of the most recent theoretical efforts in modeling interfaces, and what has been learned about the transport and chemical transformations that occur at the air–liquid and solid–liquid interfaces.