Title of article :
Insight into Y@X2B8 (Y= Li, CO2 and Li-CO2, X = Be, B and C) nanostructures: A computational study
Author/Authors :
Torkpoor ، Ipak Department of Science - Payame Noor University , Heidari Nezhad Zanjanpour ، Musa Department of Science - Payame Noor University , Salehi ، Navid Department of Chemistry - Islamic Azad University, Tabriz Branch , Gharibzadeh ، Fatemeh Department of Chemistry - Islamic Azad University, Tabriz Branch , Edjlali ، Ladan Department of Chemistry - Islamic Azad University, Tabriz Branch
Abstract :
The doping of the Li atom and CO2 molecule to the X2B8 (X = Be, B and C) backbones have been carried out on the potential energy surface to provide clear vision on the structural and electronic features of the Y@X2B8 (Y = Li, CO2 and Li CO2, X = Be, B and C) systems. Our results show that the adsorption energies of the Li atom in the Li@X2B8 systems (-1.52 eV ~ -3.05 eV) are much bigger than those of the CO2 molecule in the CO2@X2B8 systems (-0.10 eV ~ -0.89 eV). Moreover, the B2B8 and the Be2B8 can be selected as prefer backbones for the adsorption of Li atom and the CO2 molecule, respectively. Finally, bigger adsorption energy of the Li CO2@Be2B8 system (-1.06 eV) compared with that of the CO2@Be2B8 system (-0.89 eV) presents that the Li atom doping in the Be2B8 backbone increases adsorption energy of the CO2 molecule. Similar result has been not found for the B2B8 and the C2B8 backbones.
Keywords :
Li , CO2 , X2B8 , Electron transfer
Journal title :
Chemical Review and Letters
Journal title :
Chemical Review and Letters
