Abstract
Following an experimental work, we employed density functionals B3LYP, B97D, M06-2X, and BMK to inspect the impact of Pt-decoration on a BN nanosheet (BNNS) sensing performance in detection of dopamine (DN) drug. The interaction of the pristine BNNS with the DN was found to be weak, and the sensing response is about 0.8. Decorating a Pt atom into the BNNS surface increases the adsorption energy of DN from −6.8 to −34.3 kcal/mol. Energy decomposing analysis showed that the nature of the interaction is mainly electrostatic which is known as cation-π type interaction. The sensing response significantly rises to 61.2 by Pt-decoration in consistence with the experimental reports. A short recovery time of 0.25 s is found for the DN desorption from the Pt@BNNS surface at 600 K°. Both theory and experiment suggest that Pt-decorated BNNS may be highly sensitive DN sensor with a short recovery time.
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