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Adsorption of organic molecules on mineral surfaces studied by first-principle calculations: A review
Advances in Colloid and Interface Science ( IF 15.6 ) Pub Date : 2018-04-09 , DOI: 10.1016/j.cis.2018.04.003
Hongxia Zhao , Yong Yang , Xin Shu , Yanwei Wang , Qianping Ran

First-principle calculations, especially by the density functional theory (DFT) methods, are becoming a power technique to study molecular structure and properties of organic/inorganic interfaces. This review introduces some recent examples on the study of adsorption models of organic molecules or oligomers on mineral surfaces and interfacial properties obtained from first-principles calculations. The aim of this contribution is to inspire scientists to benefit from first-principle calculations and to apply the similar strategies when studying and tailoring interfacial properties at the atomistic scale, especially for those interested in the design and development of new molecules and new products.



中文翻译:

通过第一性原理研究研究有机分子在矿物表面上的吸附:综述

第一性原理的计算,特别是通过密度泛函理论(DFT)方法的计算,正成为研究有机/无机界面的分子结构和性质的强大技术。这篇综述介绍了一些最近的例子,这些例子研究了有机分子或低聚物在矿物表面上的吸附模型以及从第一性原理计算中获得的界面特性。这项贡献的目的是激发科学家从第一性原理计算中受益,并在研究和调整原子尺度的界面特性时应用类似的策略,尤其是对那些对新分子和新产品的设计和开发感兴趣的人。

更新日期:2018-07-12
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