Beryllium oxide nano-cage as sorbent and sensor for formaldehyde gas: DFT-D3 calculations

Abstract

This work introduces DFT-D3 calculations to investigate the adsorption properties of The CH2O molecule on the Be12O12 nano-cage. The DFT-D3 calculations are performed using B3LYP/6-311 g(d,p). PDOS, NBO atomic charges, charge density difference, and QTAIM analyses are achieved. The impact of solvent, external static electric field (EF), and concentration of CH2O are examined. The CH2O molecule is chemically adsorbed on the Be12O12 nano-cage. The adsorption energy (Eads) and the HOMO-LUMO gap (Eg), consequently, the sensitivity, response time, and recovery time are controlled by the type of solvent, the electric field, and the concentration of CH2O. The Eads in the vacuum is −0.947 eV while in presence of negative EF enhanced it by 15.61 %. The Eg of Be12O12 is 7.870 eV whereas it reduced due to the adsorption of CH2O to 5.029 eV, then to 4.439 eV in the presence of the negative EF and to 3.688 eV at a high concentration of CH2O. Therefore, the results suggest that the Be12O12 nano-cage is a promising sensor for formaldehyde gas.