Metal-organic frameworks (MOFs) have emerged as one of the most exciting and widely applicable classes of modern materials, with potential and commercial application in a number of areas. However, despite applicability and popularity, fundamental understanding of thermodynamics and structural factors that determine stability, interconversion and energetic properties of MOFs remains poorly developed. This presentation will present our group's recent accomplishments in collaborative work that combines experimental thermodynamics and theoretical mehodologies1 to understand, predict and eventually design MOF materials. Using specific examples of MOF minerals2 and synthetic metal azolate frameworks,3 we will highlight the advances in theoretical methods to accurately predict thermodynamic stability of MOF polymorphs, and to explain and design new energetic materials based on MOF design.

Understanding the thermodynamics and energetic properties of synthetic and natural metal-organic frameworks

2019 Spring National Meeting

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