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

被引：2

作者：

Fauzan, Muhammad Rifqi Al ^{[1
]}

Satya, Trias Prima ^{[1
]}

Setyawan, Galih ^{[1
]}

Fahrurrozi, Imam ^{[1
]}

Puspasari, Fitri ^{[1
]}

Partini, Juliasih ^{[2
]}

Sholihun, Sholihun ^{[2
]}

机构：

[1] Univ Gadjah Mada, Dept Elect Engn & Informat, Vocat Coll, Sekip Unit 3, Yogyakarta 55281, Indonesia

[2] Univ Gadjah Mada, Fac Math & Nat Sci, Dept Phys, Sekip Utara BLS 21, Yogyakarta 55281, Indonesia

来源：

INDONESIAN JOURNAL OF CHEMISTRY | 2021年 / 21卷 / 06期

关键词：

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

D O I：

10.22146/ijc.66902

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：1484 / 1490

页数：7

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