Analysis of Ni2+ Metal Adsorption on Chitosan Membrane with Density Functional Theory (DFT) Method
نویسندگان
چکیده
This study aims to modeling the membrane structure of chitosan containing nickel metal and determine adsorption energy gap molecular metal. The was carried out using a computer Avogadro software analyzed with GaussView 6 software. results shape optimization Density Functional Theory (DFT) method basis set B3LYP/LanL2DZ were total chitosan-Ni compound. analysis revealed interaction between Ni. Determination structural model Ni shows stable geometry an electronic value 38826.90 eV in linear geometry. Modeling presence bonds inter glycosidic bonding region bond length 1.92 for Ni-N 1.81 Ni-O. is -18.236 eV. gaps chitosan-Ni, chitosan, are 0.10456, 0.23481, 0.10213
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ژورنال
عنوان ژورنال: Techno
سال: 2022
ISSN: ['1978-6107', '2580-7129']
DOI: https://doi.org/10.33387/tjp.v11i1.4182