Regulation research on weak co-adsorption and nonsteady-state capture for C6H6/CO2 over carbon materials

With the intention of capturing both benzene (C6H6) and carbon dioxide (CO2) from indoor air, it is assuring of getting both C6H6 and CO2 simultaneously adsorbed over activated carbon materials. Thus, in this study, how adsorption of C6H6 and CO2 performs over single-wall carbon materials is minutely investigated via density function theory (DFT). Specifically speaking, direct electronic interaction between C6H6 and CO2, co-adsorption features and nonsteady-state capture processes of C6H6/CO2 over single-wall carbon nanotube (CNT) as well as regulation of CNTs towards more stable adsorption are main contents in this study. According to results, C6H6 and CO2 are weakly mutually attracted because of limited electrostatic attraction forces and hydrogen-bond effects, which are also the major reason for consequent weak co-adsorption state over pure CNT. In the meantime, owing to repulsive forces of pi-orbital electrons from pure CNT to C6H6, both of C6H6 and CO2 could be only captured by pure CNT in nonsteady state. However, with phosphorus (P) and aluminum (Al) embedded as dopants, surficial electron distribution is altered to a large degree and local electron-enriched centers of modified CNTs are formed to enhance connection with C6H6/CO2, especially stronger electrostatic positron-electron attraction and faster capture speeds from free-state to adsorption-state at relatively high temperatures. Overall, this study provides plentiful information of utilizing single-wall carbon materials for fast indoor air purification in a passive way.