Adsorption of imidazole on Au(111) surface: Dispersion corrected density functional study

We use density functional theory in the generalized gradient approximation to study the adsorption of imidazole on the Au(111) surface and account for dispersion effect using Grimme's empirical dispersion correction technique. Our results show that the adsorption energy of imidazole depends on the slab size and on the adsorption site. In agreement with other studies, we find the largest adsorption energy for imidazole on a top site of Au(111). However, we also note that the adsorption energy at other sites is substantial

Theoretical study of the CO2 adsorption by Zeolitic Imidazolate Frameworks (ZIFs)

Density functional theory with Grimme's empirical correction, DFT-D3, has been used to examine the adsorption of a carbon dioxide molecule by different sets of zeolitic imidazolate framework materials (ZIF-1 to -4, -6 to -10, and -zni). We have calculated the interaction energy, the dipole moment variation, and the charge density difference for the different CO 2 @ZIF structures. Our study shows a strong relationship between the CO 2 adsorption energy and the volume of the cavities of the ZIFs: the capture of carbon dioxide depends on the shape and size of the ZIFs pore in which CO 2 has been inserted. The physisorption phenomena that govern the adsorption of CO 2 molecule require both π-stacking interactions and hydrogen-like bonding. We have found that adsorption does not change the geometry of CO 2 , but it induces a significant structural change in some ZIF structures