Carbon dioxide interaction with isolated imidazole or attached on gold clusters and surface: Competition between σ H-bond and π stacking interaction

Using first principle methodologies, we investigate the subtle competition between σ H-bond and π stacking interaction between CO 2 and imidazole either isolated, adsorbed on a gold cluster or adsorbed on a gold surface. These computations are performed using MP2 as well as dispersion corrected density functional theory (DFT) techniques. Our results show that the CO 2 interaction goes from π-type stacking into σ-type when CO 2 interacts with isolated imidazole and Au clusters or surface. The balance between both types of interactions is found when an imidazole is attached to a Au 20 gold cluster. Thus, the present study has great significance in understanding and controlling the structures of weakly-bound molecular systems and materials, where hydrogen bonding and van der Waals interactions are competing. The applications are in the fields of the control of CO 2 capture and scattering, catalysis and bio- and nanotechnologies. © 2014 the Partner Organisations

Supporting material for: "In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption"

Figure S1: Convergence of the total energy with plane wave cut-off and k point sampling mesh for MAF-66. Figure S2: Pore size distributions of MAF-66 (left) and ZTF (right). Figure S3: DFT optimized structures of parts of the supercells of ZTF (left) and MAF-66 (right) with one CO2 molecule inside. Figure S4: DFT optimized structure of parts of the supercell of MOF-66 with of one water molecule inside.Supplementary material for: J. Chem. Phys. 154, 024303 (2021); doi: [https://dx.doi.org/10.1063/5.0037594]Published version of the article: [https://cer.ihtm.bg.ac.rs/handle/123456789/4511

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