energetics of zn2+ adsorption in silicate mel-type nanoporous material
نویسندگان
چکیده
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.
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عنوان ژورنال:
iranian chemical communicationجلد ۵، شماره Issue ۱. pp. ۱-۱۱۴، صفحات ۲۸-۳۴
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