Potential application of different metal-decorated boron nitride nanosheets as chemical sensors for trichlorosilane detection.

Density functional B3LYP was applied to investigate the sensing performance of a BN nanosheet (BNNS) decorated by Ni, Pd, and Pt. Also, B97D and M06-2X functionals were utilized to validate the results in detecting the trichlorosilane (TS) molecule. We showed that the adsorption of TS on the pristine BNNTS is a physical adsorption. The sensing response (SR) was calculated to be 4.9. The adsorption energy of TS changes from −6.2 to −21.1, −22.2, and −22.7 kcal/mol after decorating the Ni, Pd, and Pt metals onto the surface of the BNNS, respectively. Also, the corresponding SR increased notably to 46.4, 57.8, and 89.3. Therefore, we found that decorating the Pt atom on the BNNS improved its sensitivity to the TS molecule with a short recovery time of 34.8 s. • Effect of Ni, Pd, and Pt on a BN nanosheet (BNNS) sensing performance is studied. • The intrinsic BNNS interaction with the trichlorosilane is physisorption. • The pristine BNNS sensing response is about 4.9. • Pt-decorating much more increases the sensitivity of BNNS toward trichlorosilane. [ABSTRACT FROM AUTHOR]