Abstract
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.
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