Computational investigation on CO2 capturing capacity of N-doped and Na-decorated Graphdiyne

Graphdiyne (GDY) is a newly discovered member of the two-dimensional carbon allotropes that has been proposed as material for dioxide (CO2) capture and storage technology. The GDY structure composed several hybridized atoms, despite its superior electronic capabilities, modifying can facilitate advancement practical applications. This study considered, N-doping, Na-decoration, their combinations modifications. dispersion-corrected density functional theory (DFT-D2) approach was used to investigate structural properties resultant adsorbents CO2 adsorption behavior. Among three different N-doped structures, substituting an N atom Carbon with hybridization SP2-SP (CSP2-SP) produced most stable Ecoh = −7.23 eV. Four locations were decorated by Na atom, center H3 identified site Eads −3.804 also favorable decorating GDY, −3.347 Moreover, results indicated when single adsorbed on Na-decorated energy −0.432 eV, highest value among pristine modified structures. However, evaluation maximum capturing capacity systems revealed could eleven molecules, ca. 68.92 wt%, which makes it potential candidate future capture, storage, detection, removal