Molecular-level insights into efficient immobilization of gas-phase elemental mercury by zinc selenide
| Autor: | Jing Yang, Junkai Wang, Yongsheng Zhang, Tao Wang, Wei-Ping Pan, Bangbo Yan |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Sorbent
Binding energy Inorganic chemistry General Physics and Astronomy chemistry.chemical_element 02 engineering and technology Surfaces and Interfaces General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences 0104 chemical sciences Surfaces Coatings and Films Mercury (element) chemistry.chemical_compound Adsorption Molecular level Atomic orbital chemistry Density functional theory Zinc selenide 0210 nano-technology |
| Zdroj: | Applied Surface Science. 537:147913 |
| ISSN: | 0169-4332 |
| Popis: | Due to its low cost, rich resource reserve, and high affinity for gas-phase mercury, zinc selenide has been investigated as a promising sorbent to control mercury emission. In order to gain molecular level insights into the adsorption mechanism, density functional theory (DFT) calculations were applied to the process of mercury adsorption on the (1 1 0) surface of ZnSe. Our results indicated that chemical adsorption played a crucial role in the Hg0 adsorption on the ZnSe (1 1 0) surface. Mercury atoms interacted energetically with surface Zn atoms through the interactions between atomic orbitals. The proposed process of transformation of Hg to HgSe can be described in three steps: i.e., Hg0 → Hg (ads) → HgSe (ads) → HgSe. The effects of SO2, H2O, and HCl on the adsorption of Hg0 on the surface of ZnSe were also investigated. SO2, H2O, and HCl are able to be chemisorbed on the surface of ZnSe (1 1 0) with the highest binding energies of −43.58 kJ/mol, −72.23 kJ/mol, −52.93 kJ/mol, respectively. Moreover, SO2 shows a dual effect on Hg0 binding, while H2O and HCl may suppress Hg0 adsorption on the ZnSe (1 1 0) surface. Theoretical study suggested that ZnSe sorbent has an excellent potential for the efficient removal of gas-phase mercury. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect