Density functional theory calculations were performed to investigate the adsorption and sensing of hydrogen (H₂) 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 H₂ and CH₂O molecules. The H₂ 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 H₂ and CH₂O molecule adsorptions. Accordingly, the adsorption abilities of H₂ and CH₂O on BNNS could be significantly improved through TM doping. Thus, the TM−doped BNNSs could be used for designing novel materials for H₂ and CH₂O adsorption and sensing applications.

进行密度泛函理论计算以研究氢 (H ₂ ) 和甲醛 (CH ₂ O) 分子在原始金属和过渡金属（TM = V、Cr、Mn、Nb、Mo、Tc、Ta、W）上的吸附和传感, 或 Re) 掺杂在氮化硼纳米片 (BNNSs) 的 B 或 N 位点上。获得的结果表明，原始的 BNNS 与 H ₂和 CH ₂ O 分子显示出微弱的相互作用。H ₂和 CH ₂受 TM 掺杂位点几何变形的影响，O 分子可以以可观的吸附能强烈吸附在 TM 掺杂的 BNNS 上。此外，在TM掺杂后BNNS的能隙显着减小，这是增加对H ₂和CH ₂ O分子吸附的传感能力的原因。因此，通过TM掺杂可以显着提高H ₂和CH ₂ O在BNNS上的吸附能力。因此，TM 掺杂的 BNNS 可用于设计用于 H ₂和 CH ₂ O 吸附和传感应用的新型材料。