Density functional theory calculations on the structures and electronic properties of boron nitride clusters toward formaldehyde

• Published in: Research on chemical intermediates 2024, Vol.50 (1), p.397-412
• Main Authors: Li, Zhi, Li, Jia-cong, Yang, Shu-qi, Yin, Jia-hui
• Format: Article
• Language: English
• Subjects: Adsorption; Boron nitride; Carcinogenicity; Carcinogens; Catalysis; Charge transfer; Chemistry; Chemistry and Materials Science; Clusters; Density functional theory; Formaldehyde; Inorganic Chemistry; Physical Chemistry; Structural stability
• ISSN: 0922-6168; 1568-5675
• DOI: 10.1007/s11164-023-05184-3

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 N m (HCHOB m N m (s)), HCHO adsorbed at the ends of B m N m (HCHOB m N m (e)) and HCHO embedded into B m N m (HCHO@B m N m ) (m = 48, 72 and 96) clusters have been investigated by using density functional theory. The results reveal that the diameter of B 48 N 48 clusters (or (4,4) armchair single-walled BNNTs) is too small to embed HCHO while promote charge transfer between the HCHO and B 48 N 48 clusters. The HCHOB 48 N 48 (s), HCHOB 72 N 72 (e) and HCHOB 96 N 96 (e) clusters exhibit higher chemical stability than other HCHOB m N m (s), HCHOB m N m (e) and HCHO@B m N m clusters. The results also suggest that BNNTs is an ideal material for HCHO adsorption since physisorption is helpful to recycle BNNTs.