How Can a Hydrophobic MOF be Water-Unstable? Insight into the Hydration Mechanism of IRMOFs
作者： Marta De Toni , Romain Jonchiere , Pluton Pullumbi , François-Xavier Coudert , Alain H. Fuchs
关键词: Ab initio quantum chemistry methods 、 Bound water 、 Reaction mechanism 、 Chemical physics 、 Molecular dynamics 、 Physisorption 、 Water cluster 、 Computational chemistry 、 Chemistry 、 Metal-organic framework 、 Molecule
摘要: … We report an ab initio molecular dynamics study of the hydration process in a model IRMOF … Thus an overall hydrophobic MOF material can also become water unstable, a feature that …
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hal.science 参考文章(36)
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