Understanding the Carbon Dioxide Binding Potential Landscape near Open Metal Sites in M-MOF-74 (M = Mg, Mn, Fe, Ni, Zn)

adsorption both at and in the vicinity of the primary adsorption sites at the OMS. Our findings, particularly at the minimum energy binding configurations, closely align with experimental structures and isosteric heats of adsorption. Our exploration of potential energy surfaces (PES) at OMS in off-minimum binding configurations uncovers more complicated interaction mechanisms, highlighting local minima and maxima within the PES. Developing these comprehensive energy profiles provides vital insights, potentially aiding in the creation of force fields that can accurately capture adsorbate-adsorbent interactions in MOFs with OMS.