Abstract
The n-PrOH adsorption properties of the one-dimensional-channel-like metal–organic framework InOF-1 were first explored and evidenced a high affinity for this host–guest system owing to the shape of the adsorption isotherms at a low relative pressure, the presence of a hysteresis loop during the desorption process, and a relatively high isosteric heat of adsorption. Monte Carlo simulations revealed that this thermodynamic behavior is related to a preferential interaction between n-PrOH and the μ2-OH groups of the InOF-1 surface at low loading, whereas n-PrOH self-aggregates at higher guest concentration to first form dimers and then clusters. In complement to this thermodynamic exploration, the kinetics of n-PrOH were further characterized and the mobility of the guests was shown to be slow most probably due to the formation of these guest clusters. Finally, we revealed that in contrast to other solvents we have reported in the past, the n-PrOH confinement does not enhance the CO2 capture in InOF-1. This observation was supported by grand canonical Monte Carlo simulations. Finally, we observed that the filling of the micropores of InOF-1 by CO2 inhibits the adsorption of n-PrOH, demonstrating the absence of oversolubility of n-PrOH in the presence of CO2.