College of Rehabilitation Sciences, Shanghai University of Medicine & Health Sciences, Shanghai, 201318, China.
Foundation of Shanghai Vocational College of Agriculture and Forestry, Shanghai, 201699, China.
J Mol Model. 2021 Oct 2;27(11):310. doi: 10.1007/s00894-021-04929-4.
The efficacy of borophene (BP) as catechol (CC) sensor was explored using density functional theory (DFT) method. All calculations were performed at B3LYP level of theory and 6-31 + G(d) basis set employing the dispersion correction term of Grimme to consider dispersion interactions. The CC molecule is adsorbed on top of BP horizontally with the adsorption energy (E) of about - 13.5 kcal·mol. The HOMO and LUMO levels of nanosheet destabilize by about 0.36 and 0.14 eV, respectively, going from bare BP to BP-CC complex. Therefore, the E value decreases by about 10.5% upon adsorption process, which is a reasonable energy gap change for detection of CC. The negligible difference between the work function values (Φ, defined as the minimum amount of the energy needed to remove an electron from a solid to a point in the vacuum immediately outside the solid surface) of BP and its complex with CC indicates that the BP sheet is not an appropriate Φ-type sensor (in these sensors, adsorption of a chemical changes the gate voltage and produces an electrical signal that leads to the detection of chemical agent) for CC detection. The electrical conductivity of BP becomes 72 times higher after CC adsorption. The time needed for CC desorption from BP sheet is 7.6 ns, based on conventional transition state theory, showing that BP benefits from a short recovery time. The effect of CC concentration was explored by adsorption of 2 and 3 CC molecules on top of BP nanosheet and the results showed that the sensor response does not change by increasing the CC concentration. Also, the effect of lateral dimensions of BP on the adsorption energy was explored and it was shown that E increases by enlargement of the nanosheet.
采用密度泛函理论（DFT）方法研究了硼烯（BP）作为儿茶酚（CC）传感器的功效。所有计算均在 B3LYP 理论水平和 6-31 + G(d)基组上进行，并采用 Grimme 的色散校正项考虑色散相互作用。CC 分子以横向方式吸附在 BP 顶部，吸附能（E）约为 - 13.5 kcal·mol。从裸露的 BP 到 BP-CC 复合物，纳米片的 HOMO 和 LUMO 能级分别不稳定约 0.36 和 0.14 eV。因此，吸附过程中 E 值下降约 10.5%，这是检测 CC 的合理能隙变化。BP 和其与 CC 的复合物的功函数值（Φ，定义为从固体中去除一个电子到固体表面外的真空点所需的最小能量）之间的可忽略的差异表明，BP 片不是 CC 检测的合适 Φ 型传感器（在这些传感器中，化学物质的吸附会改变栅极电压并产生电信号，从而导致化学物质的检测）。CC 吸附后，BP 的电导率增加了 72 倍。根据传统过渡态理论，CC 从 BP 片上解吸所需的时间为 7.6 ns，表明 BP 受益于较短的恢复时间。通过在 BP 纳米片上吸附 2 和 3 个 CC 分子，研究了 CC 浓度的影响，结果表明增加 CC 浓度不会改变传感器的响应。还研究了 BP 横向尺寸对吸附能的影响，结果表明 E 随纳米片的增大而增大。
