Fundamental insight into how low pressure adsorption properties are affected by chemical
functionalization is critical to the development of next-generation porous materials for
postcombustion CO2 capture. In this work, we present a systematic approach to
understanding low pressure CO2 affinity in isostructural metal–organic frameworks (MOFs)
using molecular simulations and apply it to obtain quantitative, molecular-level insight into
interesting experimental low pressure adsorption trends in a series of pillared MOFs. Our …