Density Functional Study to Possibility Using of Silicon Carbide (SiC) Monolayers for Removal of AsH3
- Title
- Density Functional Study to Possibility Using of Silicon Carbide (SiC) Monolayers for Removal of AsH3
- Abstract
- Developing efficient adsorbents for the removal of AsH3 is of paramount importance. In this study, we employed density functional theory calculations to devise novel adsorbents capable of effectively capturing AsH3, thereby gaining comprehensive insights into the adsorption mechanism of AsH3 on silicon carbide (SiC). It is found that AsH3 molecules are chemically attached to the SiC with an adsorption energy of around -0.67 eV. Also, the process of adsorbing AsH3 molecules increased the electrical conductivity of the SiC nanosheet. According to our results, the charge transfers occur from SiC to AsH3, demonstrating the strong AsH3 interactions with SiC monolayers. Based on various structural and electronic features, one can understand that the reactivity of SiC for AsH3 adsorption is strong. The suggested method of AsH3 molecules being adsorbed onto SiC provides cutting-edge approaches for designing adsorbents to remove AsH3 on an industrial scale.
- Scientific Type
- غير معروف
- Journal volume
- Volume 16, Issue 12
- Collaboration type
- مشترك
- Publish Date
- June 28, 2024
- Participated Universities (Publication)
-
Alnoor University
- Scopus status
- In Scopus
- Scopus index year
- 2 024
- Scopus quarter
- 2
- Scopus citation score
- 6.5
- Clarivate status
- Not In Clarivate
- Pub. Med. status
- Not In PubMed
- Author (Publication)
-
لمى حسين صالح حسين
- Journal (Publication)
- Silicon
- Publisher (Publication)
-
Springer Nature
- ISSN
- 1876-990X
- Country (Publication)
-
Netherlands
- Country type
- عالمية
- College (Publication)
-
College of Health and Medical Technologies
- Departement (Publication)
-
Department of Anesthesia Techniques