Gu & Li (2026): Humid-air competitive adsorption invalidates conventional sorbent screening criteria for direct air capture
Yu Gu and Jia Li, IN: Carbon Capture Science & Technology, https://doi.org/10.1016/j.ccst.2026.100672
Direct air capture (DAC) of CO₂ using solid sorbents is a key negative-emissions technology, but current systems require 5–10 GJ t⁻¹ of thermal energy for sorbent regeneration, which far exceeds the thermodynamic minimum. High-throughput computational screening of metal organic frameworks (MOFs) offers a route to identifying lower-energy sorbents, yet most screening workflows rely on molecular descriptors evaluated under idealised conditions. These descriptors do not encode the competitive, path-integrated thermodynamics of a full adsorption–desorption cycle under humid air, where co-adsorbed water dominates the energy penalty. Whether explicitly modelling nonlinear competitive CO₂/H₂O adsorption yields fundamentally different material rankings from conventional linear screening remains untested at database scale. Here the authors show, by screening 7906 CoRE-MOF-2019 structures through a proxy temperature-vacuum swing adsorption cycle coupled with binary Langmuir-IAST, that nonlinear competitive adsorption changes DAC screening outcomes: all 50 top-performing sorbents (regeneration energy 92–150 kJ mol⁻¹ CO₂) belong exclusively to the nonlinear regime and would be systematically excluded by a linear Henry-regime model.
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