Density Functional Theory Calculations of the Effect of Oxygenated Functionals on Activated Carbon towards Cresol Adsorption

The mechanism of adsorption p-cresol over activated carbon adsorbent and the specific role oxygen functional groups on cresol were studied using density theory (DFT) calculations. All energy calculations geometry optimization pertaining to DFT done B3LYP hybrid at basis set 6-31g level in a dielectric medium ε = 80 (corresponding water). interaction with different models, namely pristine carbon, hydroxyl functionalized carbonyl carboxyl considered, their energies corresponded −416.47 kJ/mol, −54.73 −49.99 −63.62 respectively. high suggested chemisorptive nature cresol-activated process. Among groups, group tended influence process more than attributing formation two types hydrogen bonds between simultaneously. outcomes this study may provide valuable insights for future directions design improved performance towards adsorption.