The Role of Temperature and Adsorbate on Negative Gas Adsorption in the Mesoporous Metal-Organic Framework DUT-49

In this contribution, we present an extensive investigation of adsorption of a range of different gases at various temperatures in DUT-49, a metal-organic framework which features a negative gas adsorption (NGA) transition. Adsorption experiments at temperatures ranging from 21 to 308 K, were used to identify, for each guest, a critical temperature range in which NGA occurs. The experimental results were complemented by molecular simulations that rationalize the absence of NGA at elevated temperatures and the non-monotonic behavior observed upon temperature decrease.