Monatshefte für Chemie - Chemical Monthly ( IF 1.7 ) Pub Date : 2021-08-07 , DOI: 10.1007/s00706-021-02817-4 Lin Chen 1 , Yin Xiao 1 , Fuling Li 1 , Yuhong Zeng 1 , Xiuji Wu 2 , Liang Wu 3
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Through density functional theory, the sensitivity of the Pt-doped and the pristine BC3 nanosheets to ibuprofen (IBP) was scrutinized. The IBP drug does not impact the electronic properties evaluated for the pristine BC3. However, its sensitivity and reactivity are increased to the IBP drug to a great extent after doping it by Pt. Unlike the pristine BC3, the adsorption of the IBP drug decreases the HOMO–LUMO gap associated with the Pt-doped BC3 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 BC3 sheet, which in turn modifies the electron emission current from its sheet. This verifies that the Pt-doped BC3 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-BC3 nanosheet is short, i.e., 5.65 ms, which is another advantage of this sheet.
Graphic abstract
中文翻译：
铂掺杂碳化硼单层纳米片作为布洛芬药物的功函数型传感器：量子化学研究
通过密度泛函理论，研究了 Pt 掺杂和原始 BC 3纳米片对布洛芬 (IBP)的敏感性。IBP 药物不会影响为原始 BC 3评估的电子特性。然而，Pt掺杂后，其对IBP药物的敏感性和反应性在很大程度上增加。与原始 BC 3不同，IBP 药物的吸附将与 Pt 掺杂的 BC 3片相关的 HOMO-LUMO 间隙从 1.29 eV 降低到 1.04 eV，从而提高了电导率。此外，IBP 药物的吸附将主要影响 Pt 掺杂的 BC 3的功函数片，这反过来又会修改其片中的电子发射电流。这证实了 Pt 掺杂的 BC 3片可以用作功函数型传感器来检测 IBP 药物。对于IBP药物的解吸，Pt-BC 3纳米片的恢复时间较短，即5.65 ms，这是该片的另一个优点。
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