A study of the transition metal doped boron nitride nanosheets as promising candidates for hydrogen and formaldehyde adsorptions

Density functional theory calculations were performed to investigate the adsorption and sensing of hydrogen (H-2) and formaldehyde (CH2O) molecules on the pristine and transition metal (TM = V, Cr, Mn, Nb, Mo, Tc, Ta, W, or Re) doping on B or N site of boron nitride nanosheets (BNNSs). The obtained results reveal that the pristine BNNS shows weakly interaction with the H-2 and CH2O molecules. The H-2 and CH2O molecules can be strongly adsorption on the TM-doped BNNSs with appreciable adsorption energy, influenced by the geometrical deformation on the TM doping site. Also, the energy gap of the BNNS is dramatically decreased after TM doping, which is responsible for the increasing of sensing abilities for H-2 and CH2O molecule adsorptions. Accordingly, the adsorption abilities of H-2 and CH2O on BNNS could be significantly improved through TM doping. Thus, the TM-doped BNNSs could be used for designing novel materials for H-2 and CH2O adsorption and sensing applications.

Automated summary

Density functional theory calculations were used to investigate the adsorption and sensing of hydrogen and formaldehyde molecules on pristine and transition metal-doped boron nitride nanosheets. The results showed that while the pristine BNNS had weak interactions with the molecules, TM-doped BNNSs exhibited significantly improved adsorption abilities. The energy gap of BNNS was decreased after TM doping, enhancing its sensing abilities for H-2 and CH2O molecules.