CCSS Seminar (Joachim Sauer, 2016 Ipatieff Lecturer)

Joachim Sauer
Humboldt University of Berlin
2016 CCSS Ipatieff Lecturer
Pancoe Auditorium 

"Ab initostudies on gas adsorption & separation by metal-organic frameworks"

Abstract:
A quantum chemical ab initio method is presented that is based on free energy calculations for adsorption complexes on individual sites (Mg2+, organic linker) of metal-organic frameworks. In combination with multi-site Langmuir models and Bragg-Williams models for lateral interactions, accurate isotherms have been obtained for H2 in MOF-5, as well as CH4, CO and N2 in CPO-27-Mg (MOF-74-Mg).

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