1. Density functional theory calculations on the structures and electronic properties of boron nitride clusters toward formaldehyde.
- Author
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Li, Zhi, Li, Jia-cong, Yang, Shu-qi, and Yin, Jia-hui
- Subjects
DENSITY functional theory ,ELECTRONIC structure ,BORON nitride ,STRUCTURAL analysis (Engineering) ,FORMALDEHYDE ,CHEMICAL stability - Abstract
The low concentration of formaldehyde (HCHO) released from decoration materials still display potential carcinogenicity due to the high toxicity of HCHO. Boron nitride nanotubes (BNNTs) as a stable material become a candidate for adsorbing HCHO. The differences in the structural stability of HCHO interacted with BNNTs with different diameters owing to the adsorption sites deserve further discussion. It provides a promising direction for the experimental preparation of appropriate diameter BNNTs. The structures, stability and electronic properties of HCHO adsorbed on the surfaces of B
m Nm (HCHOBm Nm (s)), HCHO adsorbed at the ends of Bm Nm (HCHOBm Nm (e)) and HCHO embedded into Bm Nm (HCHO@Bm Nm ) (m = 48, 72 and 96) clusters have been investigated by using density functional theory. The results reveal that the diameter of B48 N48 clusters (or (4,4) armchair single-walled BNNTs) is too small to embed HCHO while promote charge transfer between the HCHO and B48 N48 clusters. The HCHOB48 N48 (s), HCHOB72 N72 (e) and HCHOB96 N96 (e) clusters exhibit higher chemical stability than other HCHOBm Nm (s), HCHOBm Nm (e) and HCHO@Bm Nm clusters. The results also suggest that BNNTs is an ideal material for HCHO adsorption since physisorption is helpful to recycle BNNTs. [ABSTRACT FROM AUTHOR]- Published
- 2024
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