Beryllium oxide fullerene-like as a highly efficient sensor for formaldehyde: a DFT inspection

Abstract

In tropospheric hydrocarbon oxidation triggered by the OH radical, formaldehyde (H2CO) is an essential reactive intermediate product. because of its toxicity and volatility, formaldehyde is harmful to human health. Therefore, formaldehyde removal is important for environmental pollution study. For multiple adsorption states, we present the adsorption energies, structures, energy gap (Eg), charge transfer, and electronic characteristics of formaldehyde (H₂CO) on primary cations Li⁺, Li-, and two Li-encapsulated fullerene-like beryllium oxides (Be₁₂O₁₂, Li⁺@Be₁₂O₁₂, Li@Be₁₂O₁₂, and 2Li@Be₁₂O₁₂, respectively). By using DFT calculations, the results have been interpreted. The results show that the H₂CO molecule weakly adsorbs to fullerene-like Be₁₂O₁₂, resulting in an energy release of around −0.38 to −0.14 eV and no substantial changes to its electrical characteristics. Compared to pure fullerene-like Be₁₂O₁₂, the H₂CO adsorption properties of Li⁺@Be₁₂O₁₂, Li@Be₁₂O₁₂, and 2Li@Be₁₂O₁₂ are significantly improved. With the addition of H₂CO, the most stable configuration energy gaps (Eg) shrank from 3.49 to 2.96 eV in the Li@Be₁₂O₁₂ and 2Li@Be₁₂O₁₂ samples. Additionally, it was demonstrated that following H₂CO adsorption, the electrical conductance of Li@Be₁₂O₁₂ and 2Li@Be₁₂O₁₂ may be enhanced. The presence of H₂CO molecules affects Li@Be₁₂O₁₂ and 2Li@Be₁₂O₁₂.

GRAPHICAL ABSTRACT

KEYWORDS:

• H₂CO
• adsorption
• Be₁₂o₁₂ fullerene
• charge transfer

Disclosure statement

No potential conflict of interest was reported by the author(s).