where Ena, Ead, and Ena-ad are the total energies of the free nanoadsorbent, free adsorbate, and the adsorbent-adsorbate system, respectively. Accordingly, the more positive the Eads values, the more stable the adsorbent-adsorbate complex is. Eads values include the counterpoise correction to avoid basis set superposition errors . Moreover, adsorption energies were further decomposed into physical contributions by the energy decomposition analysis based on absolutely localized molecular orbitals (ALMO-EDA) in the Q-Chem program .