Cao, Y and El-Shorbagy, MA and Kumar Singh, P and Aly, AA and Felemban, BF and Sarkar, A (2022) Silicon carbide (SiC) monolayers as an effective material for removal of elemental mercury. In: Journal of Molecular Liquids, 347 .
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Abstract
Elemental mercury is one of the elements found in stack gasses which is detrimental to the ecosystem. Removing elemental mercury from the gas phase is a one of the major challenges since it is soluble in water, chemically stable, and highly volatile. Hence, developing novel adsorbents with high efficiency for removing elemental mercury from gas mixtures is of paramount importance. Here, we used density functional theory (DFT) calculations to help us develop novel adsorbents for removing mercury by investigating the adsorption of Hg0 onto silicon carbide (SiC) monolayers. We found that Hg0 atoms are adsorbed chemically onto pure SiC monolayers with adsorption energy of approximately −0.51 eV. Additionally, the adsorption of Hg0 molecule increased the electrical conductivity of SiC monolayers. Also, there was a charge transport form SiC monolayers to Hg0, which shows that the interactions between Hg0 and SiC monolayers are intensive. The proposed adsorption of Hg0 molecules on SiC monolayers provides useful insights into developing novel adsorbents for industrial removal of Hg0.
| Item Type: | Journal Article |
|---|---|
| Publication: | Journal of Molecular Liquids |
| Publisher: | Elsevier B.V. |
| Additional Information: | The copyright for this article belongs to Elsevier B.V. |
| Keywords: | Adsorption; Density functional theory; Gases; Molecules; Monolayers; Silicon carbide, Adsorption energies; Density-functional theory calculations; Density-functional-theory; Effective materials; Elemental mercury; Gas-phases; Gases mixture; Higher efficiency; Pure silicon; Stack gas, Mercury compounds |
| Department/Centre: | Division of Chemical Sciences > Inorganic & Physical Chemistry Others Division of Physical & Mathematical Sciences > Physics |
| Date Deposited: | 29 Jun 2022 07:41 |
| Last Modified: | 29 Jun 2022 07:41 |
| URI: | https://eprints.iisc.ac.in/id/eprint/74011 |
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