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.