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

Abstract

Density functional theory calculations were performed to investigate the adsorption and sensing of hydrogen (H 2 ) and formaldehyde (CH 2 O) 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 CH 2 O molecules. The H 2 and CH 2 O 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 CH 2 O molecule adsorptions. Accordingly, the adsorption abilities of H 2 and CH 2 O 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 CH 2 O adsorption and sensing applications. • Adsorption abilities of pristine and TM−doped BNNSs on the H 2 and CH 2 O were investigated using the DFT method. • The sensitivity of BNNS enhanced by doping TM atom is found. • TM dopants increase the adsorption ability of TM−doped BNNSs on the H 2 and CH 2 O molecules. • The TM−doped BNNSs are a candidate for H 2 and CH 2 O storage and sensing applications.