Pt-doped boron carbide monolayer nanosheet as a work function-type sensor for ibuprofen drug: quantum chemical study

• Published in: Monatshefte für Chemie Vol. 152; no. 8; pp. 923 - 929
• Main Authors: Lin Chen, Wu, Xiuji, Xiao, Yin, Li, Fuling, Zeng, Yuhong, Wu, Liang
• Format: Journal Article
• Language: English
• Published: Vienna Springer Vienna 01.08.2021; Springer Nature B.V
• Subjects: Adsorption; Analytical Chemistry; Boron carbide; Chemistry; Chemistry and Materials Science; Chemistry/Food Science; Density functional theory; Electrical resistivity; Electron emission; Electronic properties; Ibuprofen; Inorganic Chemistry; Molecular orbitals; Nanosheets; Nonsteroidal anti-inflammatory drugs; Organic Chemistry; Original Paper; Physical Chemistry; Platinum; Quantum chemistry; Recovery time; Theoretical and Computational Chemistry; Work functions; Adsorption energy; Recovery time; Ibuprofen; Sensor
• ISSN: 0026-9247; 1434-4475
• DOI: 10.1007/s00706-021-02817-4

Through density functional theory, the sensitivity of the Pt-doped and the pristine BC 3 nanosheets to ibuprofen (IBP) was scrutinized. The IBP drug does not impact the electronic properties evaluated for the pristine BC 3 . However, its sensitivity and reactivity are increased to the IBP drug to a great extent after doping it by Pt. Unlike the pristine BC 3 , the adsorption of the IBP drug decreases the HOMO–LUMO gap associated with the Pt-doped BC 3 sheet from 1.29 to 1.04 eV, which improves the electrical conductivity. In addition, the adsorption of the IBP drug will mainly impact the work function of the Pt-doped BC 3 sheet, which in turn modifies the electron emission current from its sheet. This verifies that the Pt-doped BC 3 sheet can be utilized as a work-function-type sensor to detect the IBP drug. For desorption of the IBP drug, the recovery time of the Pt-BC 3 nanosheet is short, i.e., 5.65 ms, which is another advantage of this sheet. Graphic abstract