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

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

AI Assistant Blog Pricing

Home ZAIA Blog

Open Access

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

Author(s) -

Muhammad Rifqi Al Fauzan,

Trias Prima Satya,

Galih Setyawan,

Imam Fahrurrozi,

Fitri Puspasari,

Juliasih Partini,

Sholihun Sholihun

Publication year - 2021

Publication title -

indonesian journal of chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.273

H-Index - 14

eISSN - 2460-1578

pISSN - 1411-9420

DOI - 10.22146/ijc.66902

Subject(s) - chemistry , adsorption , germanene , metal , computational chemistry , atomic charge , aqueous solution , chemical physics , mulliken population analysis , methylmercury , charge density , molecule , inorganic chemistry , density functional theory , environmental chemistry , organic chemistry , silicene , bioaccumulation , silicon , physics , quantum mechanics

We perform rst-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.

The content you want is available to Zendy users.

Already have an account? Click here to sign in.

Having issues? You can contact us here

Accelerating Research