Computational Screening of Roles of Defects and Metal Substitution on Reactivity of Different Single- vs Double-Node Metal–Organic Frameworks for Sarin Decomposition
Abstract:Understanding how different factors affect the electronic prop-erties of metal-organic frameworks (MOFs) is critical to under-standing their potential for catalysis and to serve as catalyst supports. In this work, periodic dispersion corrected PBE cal-culations are performed to assess the catalytic activity of dif-ferent Zr6 vs Zr12 metal-organic frameworks (MOFs) for the heterogeneous catalytic hydrolysis of the chemical warfare agent (CWA) sarin. Using a comprehensive series of extended periodic models capab… Show more
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