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Heavy metals in yttrium silicide electride (Y5Si3:e−).
- Source :
-
Journal of Applied Physics . 6/28/2023, Vol. 133 Issue 24, p1-9. 9p. - Publication Year :
- 2023
-
Abstract
- Materials are needed to preferentially remove heavy metal pollutants from waste streams. Here, atomic scale simulation, based on density functional theory, is used to predict encapsulation energies and electronic structures of the one-dimensional yttrium silicide electride (Y5Si3:e–) hosting the heavy metals such as zinc (Zn), cadmium (Cd), mercury (Hg), chromium (Cr), nickel (Ni), copper (Cu), or lead (Pb). Assuming that the metals are present as dimers in gaseous waste, encapsulation is highly exoergic for those metals with incomplete p or d electrons (Cr, Ni, Cu, and Pb). Of the heavy metals with complete d shells (Zn, Cd, and Hg), only Zn exhibits strong encapsulation. Differences in encapsulation behavior are analyzed in terms of electronic structures, electron affinities, atomic radii, and Bader charges. [ABSTRACT FROM AUTHOR]
- Subjects :
- *HEAVY metals
*COPPER
*YTTRIUM
*LEAD
*ATOMIC radius
*DENSITY functional theory
Subjects
Details
- Language :
- English
- ISSN :
- 00218979
- Volume :
- 133
- Issue :
- 24
- Database :
- Academic Search Index
- Journal :
- Journal of Applied Physics
- Publication Type :
- Academic Journal
- Accession number :
- 164666021
- Full Text :
- https://doi.org/10.1063/5.0157403