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

► Binding and deformation energy contributions should be separated. ► AIM theory provide new insights for describing the interactions. ► Formaldehyde chemisorbs onto Al-doped and N-vacancy defected h-BN sheet. ► N-vacancy defected h-BN sheet show great sensitivity to formaldehyde. ► Formaldehyde monitoring is possible using N-vacancy defected h-BN.