A combined statistical mechanical and ab initio approach to understanding H2O/CO2 co-adsorption in mmen-Mg2(dobpdc)

Jonathan R. Owens, Bojun Feng, Jie Liu +1

We study the effects of H2O on CO2 adsorption in an amine-appended variant of the metal-organic framework Mg2(dobpdc), which is known to exhibit chaining behavior that presents in…