Indonesian Journal of Chemistry
Vol 21, No 6 (2021)

Adsorption of Toxic Heavy Metal Methylmercury (MeHg) on Germanene in Aqueous Environment: A First-Principles Study

Muhammad Rifqi Al Fauzan (Department of Electrical Engineering and Informatics, Vocational College, Universitas Gadjah Mada, Sekip Unit III, Yogyakarta 55281, Indonesia)
Trias Prima Satya (Department of Electrical Engineering and Informatics, Vocational College, Universitas Gadjah Mada, Sekip Unit III, Yogyakarta 55281, Indonesia)
Galih Setyawan (Department of Electrical Engineering and Informatics, Vocational College, Universitas Gadjah Mada, Sekip Unit III, Yogyakarta 55281, Indonesia)
Imam Fahrurrozi (Department of Electrical Engineering and Informatics, Vocational College, Universitas Gadjah Mada, Sekip Unit III, Yogyakarta 55281, Indonesia)
Fitri Puspasari (Department of Electrical Engineering and Informatics, Vocational College, Universitas Gadjah Mada, Sekip Unit III, Yogyakarta 55281, Indonesia)
Juliasih Partini (Department of Physics, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara BLS 21, Yogyakarta 55281, Indonesia)
Sholihun Sholihun (Department of Physics, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara BLS 21, Yogyakarta 55281, Indonesia)

Article Info

Publish Date
01 Oct 2021

Abstract

We perform first-principles calculations to investigate the adsorption process of methyl mercury (MeHg) on germanene with the presence of water molecules. We calculate the formation energy and density of states to determine the effect of the adsorption of MeHg on the structural and electronic properties of germanene. Our results show that MeHg is chemisorbed on germanene through a spontaneous reaction. The calculated formation energy of the system is -1.61 eV. We also carry out charge distribution and charge transfer calculations based on the Mulliken model to understand the adsorption mechanism of MeHg.

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Journal Info
Indonesian Journal of Chemistry
Website

Abbrev

ijc

Publisher

Universitas Gadjah Mada

Subject

Chemical Engineering, Chemistry & Bioengineering Chemistry

Description

Indonesian Journal of Chemistry is an International, peer-reviewed, open access journal that publishes original research articles, review articles, as well as short communication in all areas of chemistry including applied chemistry. The journal is accredited by The Ministry of Research, Technology ...