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

Muhammad Rifqi Al Fauzan; Trias Prima Satya; Galih Setyawan; Imam Fahrurrozi; Fitri Puspasari; Juliasih Partini; Sholihun Sholihun

doi:10.22146/ijc.66902

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

https://doi.org/10.22146/ijc.66902

Muhammad Rifqi Al Fauzan⁽¹⁾, Trias Prima Satya⁽²⁾, Galih Setyawan⁽³⁾, Imam Fahrurrozi⁽⁴⁾, Fitri Puspasari⁽⁵⁾, Juliasih Partini⁽⁶⁾, Sholihun Sholihun^(7*)

(1) Department of Electrical Engineering and Informatics, Vocational College, Universitas Gadjah Mada, Sekip Unit III, Yogyakarta 55281, Indonesia
(2) Department of Electrical Engineering and Informatics, Vocational College, Universitas Gadjah Mada, Sekip Unit III, Yogyakarta 55281, Indonesia
(3) Department of Electrical Engineering and Informatics, Vocational College, Universitas Gadjah Mada, Sekip Unit III, Yogyakarta 55281, Indonesia
(4) Department of Electrical Engineering and Informatics, Vocational College, Universitas Gadjah Mada, Sekip Unit III, Yogyakarta 55281, Indonesia
(5) Department of Electrical Engineering and Informatics, Vocational College, Universitas Gadjah Mada, Sekip Unit III, Yogyakarta 55281, Indonesia
(6) Department of Physics, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara BLS 21, Yogyakarta 55281, Indonesia
(7) Department of Physics, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara BLS 21, Yogyakarta 55281, Indonesia
(*) Corresponding Author

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.

Keywords

methylmercury; germanene; adsorption; formation energy; the density of states

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DOI: https://doi.org/10.22146/ijc.66902