Theoretical Investigation of Carbon Dioxide Adsorption on Li+-Decorated Nanoflakes.

ABSTRACT: Recently, the capture of carbon dioxide, the primary greenhouse gas, has attracted particular interest from researchers worldwide. In the present work, several theoretical methods have been used to study adsorption of CO2 molecules on Li+-decorated coronene (Li+@coronene). It has been established that Li+ can be strongly anchored on coronene, and then a physical adsorption of CO2 will occur in the vicinity of this cation. Moreover, such a decoration has substantially improved interaction energy (Eint) between CO2 molecules and the adsorbent. One to twelve CO2 molecules per one Li+ have been considered, and their Eint values are in the range from -5.55 to -16.87 kcal/mol. Symmetry-adapted perturbation theory (SAPT0) calculations have shown that, depending on the quantity of adsorbed CO2 mol

SUBMITTER: Petrushenko IK 

PROVIDER: S-EPMC8706083 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature