Ab Initio Study of the Adsorption of Small Molecules on Metal鈥揙rganic Frameworks with Oxo-centered Trimetallic Building Units: The Role of the Undercoordinated Metal Ion

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• 作者：Andreas Mavrandonakis ; Konstantinos D. Vogiatzis ; A. Daniel Boese ; Karin Fink ; Thomas Heine ; Wim Klopper
• 刊名：Inorganic Chemistry
• 出版年：2015
• 出版时间：September 8, 2015
• 年：2015
• 卷：54
• 期：17
• 页码：8251-8263
• 全文大小：552K
• ISSN：1520-510X

文摘

The interactions of H₂, CO, CO₂, and H₂O with the undercoordinated metal centers of the trimetallic oxo-centered M₃^III(渭₃-O)(X) (COO)₆ moiety are studied by means of wave function and density functional theory. This trimetallic oxo-centered cluster is a common building unit in several metal鈥搊rganic frameworks (MOFs) such as MIL-100, MIL-101, and MIL-127 (also referred to as soc-MOF). A combinatorial computational screening is performed for a large variety of trimetallic oxo-centered units M₃^IIIO (M = Al³⁺, Sc³⁺, V³⁺, Cr³⁺, Fe³⁺, Ga³⁺, Rh³⁺, In³⁺, Ir³⁺) interacting with H₂O, H₂, CO, and CO₂. The screening addresses interaction energies, adsorption enthalpies, and vibrational properties. The results show that the Rh and Ir analogues are very promising materials for gas storage and separations.