Unraveling the Water Adsorption Mechanism in the Mesoporous MIL-100(Fe) Metal–Organic Framework

Abstract

Adsorption-based heat transfer (AHT) devices are promising alternatives for green energy production and (re)usage; however, they are still limited by the low performance of their benchmark adsorbent materials. Metal–organic frameworks (MOFs) have been ranked among the most promising water adsorbents for this application owing to their potential superior water uptake and moderate hydrophilicity. However, there is still a need to rationalize and understand at the microscopic scale the water adsorption performances of this family of materials to further guide the selection of the next-generation water adsorbents. In this context, a full understanding of the water adsorption mechanism in the most promising MOFs containing coordinated unsaturated sites is still highly challenging. Here, we explore the water adsorption in the mesoporous MOF MIL-100(Fe) containing coordinated unsaturated Fe(III) sites by combining advanced modeling and experimental tools. As a first stage, density functional theory calculations ...