Computational insights into efficient CO2 and H2S capture through zirconium MOFs

Separation of CO2 involving mixtures is relevant to the various industrial settings and preserving environment for which different classes materials including metal-organic frameworks (MOFs) have been researched. Herein, CO2/CO, CO2/H2, CO2/N2, H2S/CO2 separation properties zirconium MOFs are computationally investigated mimicking vacuum swing adsorption (VSA) process. Structure-performance relationships established best performing adsorbent determined considering three performance metrics: selectivity, working capacity, regenerability. For CO2/CO in dry conditions, PCN-59, BUT-10, PCN-58 identified be top with selectivities 219.8, 47.2, 28.6, capacities 6.9, 5.3, 4.0 mol/kg, regenerabilities 63.3, 82.1, 87.2 %, successively. In humid UiO-66-OH MOF-805 appear promising separation. Regarding CO2/H2 LIFM-94 ranked as exhibiting 1445.6, 378.1, 411.3, 3.6, 2.4, 2.2 56.6, 84.9, 83.9 These also found CO2/N2 conditions 346.0, 53.3, 54.9, 2.3, 56.3, 84.1, UiO-66-NH2 potentially useful. Considering NU-1101, PCN-58, LMOF-1 attaining 109.7, 30.9, 90.7, H2S 1.6, 1.2 43.0, 56.4, 43.7 respectively. All show relatively large water affinities (PCN-57 having smallest affinity) might render them inefficient conditions. Adsorbate density profiles generated 3 elucidate mechanisms each gas A comparison predictions based on PACMOF EQeq charges demonstrates drastic differences material rankings, metrics.