Fauzan, Muhammad Rifqi Al and Satya, Trias Prima and Setyawan, Galih and Fahrurrozi, Imam and Puspasari, Fitri and Partini, Juliasih and Sholihun, Sholihun (2021) Adsorption of Toxic Heavy Metal Methylmercury (MeHg) on Germanene in Aqueous Environment: A First-Principles Study. INDONESIAN JOURNAL OF CHEMISTRY, 21 (6). pp. 1484-1490. ISSN 1411-9420
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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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | methylmercury; germanene; adsorption; formation energy; the density of states |
| Subjects: | T Technology > TK Electrical engineering. Electronics Nuclear engineering |
| Divisions: | Vocational School |
| Depositing User: | Sri JUNANDI |
| Date Deposited: | 20 Oct 2024 02:58 |
| Last Modified: | 20 Oct 2024 02:58 |
| URI: | https://ir.lib.ugm.ac.id/id/eprint/9138 |
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