Unveiling gas transport mechanisms in tunable MXene nanochannels: Insights from molecular dynamics simulations

MXene-based membranes have shown tremendous potential in gas separation applications. Here, molecular dynamics (MD) simulations are used to investigate the effects of varying the structural parameters of Ti₃C₂O₂ nanochannels on the permeation and separation performance of H₂, CO₂, N₂, and CH₄ gases. The results demonstrate that the interlayer spacing significantly influences gas permeability, with wider channels generally exhibiting higher permeance. Channel length, however, has a relatively minor impact on permeability, varying by gas species. Potential of mean force (PMF) analysis reveals that CO₂ molecules face a notable energy barrier at the channel entrance and have the strongest interactions with the MXene interface within the channel, potentially leading to blockage. Spatial density analysis further confirms this CO₂ blockage phenomenon, which diminishes as the interlayer spacing increases. In terms of gas separation selectivity, H₂/CH₄ and H₂/CO₂ mixtures exhibit high selectivity, with maximum values of 41.08 and 27.06, respectively. Notably, the H₂/CO₂ system exhibits a positive correlation between permeability and selectivity, breaking the traditional permeability-selectivity trade-off. This anomalous behavior can be attributed to the CO₂ blockage effect. This study provides theoretical guidance for the design and optimization of MXene-based membrane materials in practical applications. [Display omitted] •MXene spacing greatly affects gas permeance and separation.•CO₂ molecules show strong interactions with MXene interface.•H₂/CH₄ and H₂/CO₂ mixtures achieve high selectivity in MXene nanochannel.•H₂/CO₂ system shows unique permeability-selectivity relation.