Iranian chemical communication 2423-4958 5 Issue 1, pp. 1-120, Serial No. 14 2017 01 01 Energetics of Zn2+ adsorption in silicate MEL-type nanoporous material 28 34 2464 EN Mehdi Ghambarian Iran Polymer and Petrochemical Institute Zahra Azizi Karaj Branch, Islamic Azad University Mohammad Ghashghaee Iran Polymer and Petrochemical Institute Journal Article 2015 09 08 Density-functional-based and ab initio calculations were implemented at different computational levels to estimate the binding energy of Zn2+ ion adsorbed on the available sites of a silicate MEL-type adsorbent. B3LYP and MP2 were used in combination with the 6-31G*, 6-31+G*, LanL2DZ, 6-311+G*, and Def2-TZVP basis sets. The zinc cation was found to preferentially occupy the 6MR sites followed by the cage-like positions. Nevertheles, all of the available sites exhibited negative amounts for the Gibbs free energy and enthalpy of adsorption with the corresponding population-averaged values of –160.84 and –169.53 kcal/mol at the B3LYP/Def2-TZVP level. Overall, the B3LYP/LanL2DZ method illustrated the highest deviation from the others both in trends and absolute values of binding energy. While the absolute binding energy ranged from 131.23 to 230.79 kcal/mol over different sites, the population-averaged binding energies altered from 146.08 to 162.54 kcal/mol depending on the method employed. https://icc.journals.pnu.ac.ir/article_2464_e5e7a2131a57d1d45af6f687cc128947.pdf