Unveiling the CO2 Adsorption Capabilities of Biphenylene Network Monolayers through DFT Calculations

Abstract: Nanomaterial synthesis and characterization advancements have led to the discovery of new carbon allotropes, such as the biphenylene network (BPN). BPN consists of four-, six-, and eight-membered rings of sp2-hybridized carbon atoms. Here, we employ density functional theory (DFT) calculations to investigate the CO2 adsorption capabilities in pristine and vacancy-endowed BPN monolayers. Our findings indicate that BPN lattices with a single-atom vacancy exhibit higher CO2 adsorption energies than pristine BPN. Unlike other 2D carbon allotropes, BPN does not exhibit precise CO2 sensing and selectivity by altering its band structure configuration. In pristine lattices, CO2 molecules are physisorbed in the eight-membered rings, while defective regions of vacancy-endowed lattices enable chemisorption of CO2. Regarding CO2 physisorption, the recovery time values are minimal, suggesting a rapid interaction between BPN and this molecule, with negligible relaxation time required to alter the electronic properties of BPN lattices.