Formaldehyde adsorption on pristine, Al-doped and mono-vacancy defected boron nitride nanosheets: A first principles study

The interactions between formaldehyde (H2CO) and different kinds of boron nitride nanosheets, which are included pristine, aluminum doped or boron/nitrogen vacancy defected sheets, are investigated using density functional theory (DFT) method. It is shown that although H2CO molecule has no considerable interaction with pristine boron nitride nanosheet, it tends to be chemisorbed to Al-doped and N-vacancy defected boron nitride sheets with significant adsorption energies. The atoms in molecules theory (AIM) is also applied to analyze these interactions. Deformation and binding energy contributions of the adsorption energies are also evaluated separately. It is found from the obtained DOS spectra that the electronic properties of N-vacancy defected boron nitride sheet change considerably by the adsorption of formaldehyde on it; whereas no such variations are observed for the other considered sheets. Therefore it seems that N-vacancy defected boron nitride nanosheet could be a promising candidate for detecting H2CO molecule.