DFT Analysis of Pb Intercalation in the Montmorillonite
Triati Dewi Kencana Wungu (a,c*), Meqorry Yusfi (b), Suprijadi (b,c)

a) Nuclear Physics and Biophysics Research Group, Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jalan Ganesha 10, Bandung 40132, Indonesia
*triati[at]fi.itb.ac.id
b) Theoretical High Energy Physics and Instrumentation Research Group, Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jalan Ganesha 10, Bandung 40132, Indonesia
c) Research Center for Nanosciences and Nanotechnology, Institut Teknologi Bandung, Jalan Ganesha 10, Bandung 40132, Indonesia

Abstract

The density functional theory (DFT) study of the Pb intercalation in the Montmorillonite was investigated. The influence of Al doping on the tetrahedral silicate layer and Mg doping on the octahedral layer of montmorillonite was analyzed. The change in geometric structure due to the Pb intercalation in the montmorillonite was observed. The results indicated that Pb is tend to be located on the ditrigonal surface of montmorillonite and it is near the area of doping atoms (Al. Mg). The intercalation of Pb creates the Pb-O bond formation.

Keywords: DFT, Pb, montmorillonite

Topic: Condensed Matter Physics

Link: https://ifory.id/abstract-plain/HPYRpzvXxM6J

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