High-throughput screening of small-molecule adsorption in MOF

Using high-throughput screening coupled with state-of-the-art van der Waals\ndensity functional theory, we investigate the adsorption properties of four\nimportant molecules, H_2, CO_2, CH_4, and H_2O in MOF-74-M with M = Be, Mg, Al,\nCa, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Sr, Zr, Nb, Ru, Rh, Pd, La, W, Os,\nIr, and Pt. We show that high-throughput techniques can aid in speeding up the\ndevelopment and refinement of effective materials for hydrogen storage, carbon\ncapture, and gas separation. The exploration of the configurational adsorption\nspace allows us to extract crucial information concerning, for example, the\ncompetition of water with CO_2 for the adsorption "pockets." We find that only\na few noble metals---Rh, Pd, Os, Ir, and Pt---favor the adsorption of CO_2 and\nhence are potential candidates for effective carbon-capture materials. Our\nfindings further reveal significant differences in the binding characteristics\nof H_2, CO_2, CH_4, and H_2O within the MOF structure, indicating that\nmolecular blends can be successfully separated by these nano-porous materials.\n