Hydrogen and carbon monoxide separation performance of metal organic frameworks based on Cu- and Zn-BTC: A density functional theory study

In this paper, the Density Functional Theory (DFT) approach was used to study the interaction of hydrogen and carbon monoxide with the paddle wheel structures of Cu 2 (bmc) 4 and Zn 2 (bmc) 4 to investigate the separation of a CO/H 2 mixture. An attempt was made to apply the B3LYP functional using the def2-tzvp and LANL basis sets to investigate this separation. Different orientations of hydrogen and carbon monoxide through adsorption on the metal sites of these structures were investigated and their single point energies were obtained. Binding energies and H 2 /CO adsorption enthalpy values were reported.