Abstract
AbstractMXenes have gained deep interest in various applications since the discovery of their first member, Ti3C2Tx, in 2011 due to their exceptional properties. They are accepted as promising candidates for gas separation applications. Here, we aimed to identify CO2/H2 adsorption‐based separation performances of blooming MXene family including 730 members under various process conditions via molecular simulations. We reported that 62% and 83% of MXenes revealed percent regenerability (R%) >90% for single gas adsorption under pressure and vacuum swing adsorption conditions, respectively while these percentages reached 98% and 95% with the increase in interlayer distance. Ti0.4Nb1.6C, V2Ti2C3, Ti2VC2, and Ti1.2Nb0.8C are best MXenes in single gas adsorption whereas for CO2/H2:25/75 mixture, top MXenes dominantly consist of Cr, Mo, and W. We reported an online MXene database (https://mem-ces.com/mxenes/) which covers simulated adsorbent metrics of MXenes for CO2/H2 separations. Examining this MXene database would be beneficial to conceptually understand MXene design for CO2/H2 separation.
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