Analysis of Ni2+ Metal Adsorption on Chitosan Membrane with Density Functional Theory (DFT) Method
Muhammad Adrian Natsir,
Zulkifli Zam Zam,
Fadlan Muin
et al.
Abstract:This study aims to modeling the membrane structure of chitosan containing nickel metal and determine the adsorption energy and energy gap of the chitosan molecular structure containing nickel metal. The molecular structure modeling was carried out using a computer using Avogadro software and analyzed with GaussView 6 software. The results of shape optimization using the Density Functional Theory (DFT) method with the basis set B3LYP/LanL2DZ were the total energy of the chitosan-Ni compound. The analysis reveal… Show more
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