▎ 摘　　要

Benzoylethanamine (BE) drug abuse leads to numerous deaths worldwide. Therefore, finding a fast-response, low-cost, portable, and highly sensitive sensor for BE drug detection is of great importance. Here, we explored potential application of intrinsic and Pt-decorated BC2N nanosheets in BE drug detection using density functional theory calculations. Based on our results, BE physically adsorbed on the intrinsic BC2N nanosheet with the adsorption energy (AE) of -57.5 kJ/mol. We predicted the steric hindrance between N lone pairs in the surface of the BC2N sheet and the BE drug to be the key factor in determining the adsorption site. The sensing response of the BC2N nanosheet to the BE drug was extremely small, about 6.2, at 298 K. We found that a Pt atom mainly tended to adsorb on a C atom of the BC2N nanosheet (AE = -172.4 kJ/mol), far away from the N atoms, because of less steric hindrance. By Pt-decoration on the BC2N nanosheet, the BE drug interacted via its phenyl ring with the Pt atom, forming a eta(6)-Pt half-sandwich structure with AE of -156.4 kJ/mol, which indicated a chemisorption process. The sensing response of the BC2N nanosheet significantly increased to 341.6 by Pt-decoration, because of a large charge transfer from BE to BC2N. We estimated a quick recovery time of 5.7 s for Pt@BC2N. We inferred that Pt-decoration converted the BC2N nanosheet to a promising BE sensor.