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

Indonesian Journal of Chemistry

Muhammad Rifqi Al Fauzan¹  Galih Setyawan¹  Imam Fahrurrozi¹  Trias Prima Satya¹  Fitri Puspasari¹  Sholihun Sholihun²  Juliasih Partini² 

[1] Department of Electrical Engineering and Informatics, Vocational College, Universitas Gadjah Mada, Sekip Unit III, Yogyakarta 55281, Indonesia;Department of Physics, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara BLS 21, Yogyakarta 55281, Indonesia;

关键词: methylmercury;    germanene;    adsorption;    formation energy;    the density of states;   

DOI  :  10.22146/ijc.66902

来源: DOAJ

【 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.

【 授权许可】

Unknown