Mohammad Ghashghaee
Iran Polymer and Petrochemical Institute
[ 1 ] - Energetics of Zn2+ adsorption in silicate MEL-type nanoporous material
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 b...
[ 2 ] - Removal of Cr(VI) Species from Aqueous Solution by Different Nanoporous Materials
Background: The removal of toxic metals from sewage and wastewaters is one of the most important concerns in the twenty first century. The removal of poisonous Cr(VI) from aqueous solution by different low-cost available nanoporous adsorbents was investigated in the present study. Methods: Fumed silica, bentonite (BN), hydrotalcite (HT), MCM-41, Na-Y, mordenite (MOR) and SAPO-34 were ...
[ 3 ] - Hydroconversion of Furfural over Cu-Cr/SiO2 Nanocatalysts: A Comparative Study
Furfural is one of the most promising chemical platforms with bright perspective with respect to the production of biobased chemicals and fuels from lignocellulosic material. Globally, the majority of this biomass derived chemical is converted into furfuryl alcohol, a building block in polymers industry. The vapor-phase hydrogenation of furfural over copper species dispersed on two types of sil...
[ 4 ] - Coordination and Siting of Cu+ Ion Adsorbed into Silicalite-2 Porous Structure: A Density Functional Theory Study
Coordination of Cu+ ions adsorbed on plausible sites of a silicalite-2 lattice has been investigated computationally via hybrid density functional theory method at the B3LYP/6-311+G* and B3LYP/Def2-TZVP levels of theory using molecular models of the active site. The symmetrical coordination of Cu+ ions to almost five oxygen atoms of the all-silica framework in six-membered ring (6MR) sites of t...
[ 5 ] - Effect of Calcination Rate on Performance of Co-precipitated Cu-MgO Catalyst in Hydrogenation of Furfural
Co-precipitated Cu-MgO catalysts were prepared and evaluated for the gas-phase hydrogenation of furfural. The effect of heating rate at the calcination step was studied by comparing the performance of three catalysts prepared via the same procedure but calcined at different heating rates. The results established that altering the heating rate could influence the structural properties of the cat...
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