A Study on the Electric Field Degradation of Common Pollutant Gases in Archive Rooms Based on Density Functional Theory

According to the “Technical Specification for Air Quality Testing in Archives Repositories,” air pollutants in archives can be categorized into exogenous and endogenous pollutants. Common exogenous pollutants include sulfur dioxide (SO2), nitrogen dioxide (NO2), ozone (O3), and hydrogen sulfide (H2S), while endogenous pollutants mainly consist of formaldehyde (HCHO) and acetic acid (CH3COOH). This study combines external electric field technology with density functional theory (DFT) and the B3LYP method to theoretically analyze the spectral characteristics and degradation mechanisms of these six pollutant gases. Molecular models of the six gases were constructed using Gaussian software. The configurations of five pollutant gas molecules (SO2, NO2, O3, H2S, and HCHO) were optimized using the B3LYP/6-31G(d) basis set, while the configuration of acetic acid was optimized using the B3LYP/3-21G basis set, yielding their stable structures and spectral information. The study found that characteristic peaks in the spectra shifted under the influence of an electric field. Additionally, by scanning the potential energy surfaces of selected molecular bonds under varying electric field strengths along specific directions, the required external electric field strengths for the degradation of the six common pollutant gases in archives were determined as follows: 0.1050 a.u. for SO2, 0.0975 a.u. for NO2, 0.0925 a.u. for O3, 0.1000 a.u. for H2S, 0.1500 a.u. for HCHO, and 0.0705 a.u. for CH3COOH. The results clarify the degradation thresholds of these six pollutant gases under an external electric field. The findings indicate that acetic acid (0.0705 a.u.) and ozone (0.0925 a.u.) are highly sensitive to electric fields, while formaldehyde requires the strongest electric field (0.1500 a.u.) for degradation. These results provide a reference and theoretical foundation for electric field-assisted degradation technology targeting pollutant gases in archives.