Theoretical calculation of selective adsorption and separation of CO2 by alkali metal modified naphthalene/naphthalenediyne
In this study,a combination of grand canonical Monte Carlo and density functional theory was employed to investigate the CO2 adsorption and separation behavior of naphyne(NY)and naphdiyne(NDY)with different alka-li metal(AM,including Li,Na,and K)dopants.By analyzing the binding energy,cohesive energy,and electronic properties,it is found that AM-modified NY and NDY exhibit good structural stability.Under conditions of 298 K and 100 kPa,Li-NDY(the NDY modified by Li),exhibits a CO2 adsorption capacity of 11.37 mmol·g-1,with a selec-tivity for CO2 over N2 of 430.85.Furthermore,the gas adsorption density distribution elucidates the reasons behind the high adsorption capacity of AM-NY and AM-NDY and the inherent difference in their performance.Finally,the modified mechanisms introduced by the AM dopants were discussed in detail from the perspectives of adsorption heat,Coulomb and van der Waals interactions,and other factors.
two-dimensional carbon materialCO2 capture and separationdensity functional theorygrand canonical Monte Carlo
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