Loading and Temperature Dependence of CO and CS Diffusion in Cu–BTC: Molecular Dynamics Simulations

Abstract Molecular dynamics simulations examined CO and CS diffusion in Cu–BTC, assessing effects of loading and temperature on self‐diffusion coefficients, adsorption and activation energies, radial distribution functions, structure factor, and Z‐density. Self‐diffusion rose with temperature but declined with greater loading. RDFs revealed preferred adsorption sites, with CO diffusing faster and less restricted than CS. Activation and adsorption energies decreased with loading. Molecular trajectories confirmed CS's reduced mobility, while S ( k ) analysis showed periodic organization and temperature‐driven rearrangements. Findings underscore Cu–BTC's potential for selective CO/CS separation under low‐temperature conditions.