First-Principles Study of Adsorption of Hazardous Atoms on the Silica Surface

DOI

10.2991/ahcps.k.211004.003How to use a DOI?

Keywords

Silica, Lead adsorption, DFT, PW, GGA

Abstract

In this study, the adsorption of hazardous atoms including lead on the silica surface (SiO2 [001]) was investigated using the first-principles method within the framework of density functional theory (DFT). We performed the full structural optimization and found the most stable configuration. Four different sites were considered for the surface of silica, as well as four different sites for the surface of silica with an Al atom, and the adsorption energy along with the equilibrium geometry was determined. When the absorption energy was calculated at the four positions, the surface of silica and the surface of silica with Al had the same higher absorption at the first site (-6.66 eV and -9.11 eV). The value of the absorption energy indicates that a strong chemical bond has been formed between the lead and the surface. The maximum values for the absorption energy of the lead atoms were -6.93 eV for the silica surface and -9.11 eV for the silica surface with the Al atom. Furthermore, the structure added by aluminum with the ratio of 1:5 to build a similar structure of a zeolite crystal. Which provided more absorption energy. The value of the absorption energy indicates that a strong chemical bond has been formed between the lead and the surface. The density of state (DOS) is shown that the bandgap was 2.78 eV for the silica surface and 2.65 eV for the silica surface with Al atoms. The addition of the lead atom reduced the width of the bandgap due to the creation of a trapping layer within the bandgap.

Copyright

© 2021, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - Ankhzaya Ganbaatar
AU  - Namsrai Tsogbadrakh
AU  - Ochirkhuyag Baynjargal
AU  - Tamiraa Ganbold
PY  - 2021
DA  - 2021/10/05
TI  - First-Principles Study of Adsorption of Hazardous Atoms on the Silica Surface
BT  - Proceedings of the 5th International Conference on Chemical Investigation and Utilization of Natural Resource (ICCIUNR-2021)
PB  - Atlantis Press
SP  - 15
EP  - 20
SN  - 2590-3195
UR  - https://doi.org/10.2991/ahcps.k.211004.003
DO  - 10.2991/ahcps.k.211004.003
ID  - Ganbaatar2021
ER  -