Alkali metals modified porous carbon for enhanced methanol and acetone selective adsorption: A theoretical study

The doping of alkali metal groups (LiO-, NaO- and KO-) into porous carbons (PC) for acetone methanol adsorption were studied the first time by Grand Canonical Monte Carlo (GCMC) simulation Density Function Theory (DFT). results indicate that all metals can significantly improve capacity at relatively low pressure (0.2 kPa). Especially on PC-LiO increased 924 29 times compared with PC, respectively. These are mainly attributed to stronger energy electrostatic interaction VOCs molecules than PC. At high pressure, have no obvious effect capacity, but determined pore structure due pore-filling mechanism. Besides, methanol/acetone selectivity is much higher indicating LiO-doped PC separation. above show metal-doped carbon has been proved be one promising adsorbents provides an effective alternative strategy design screening adsorbents.