The adsorption of acrolein (AC) onto the surface of B₃₆ borophene nanosheet was studied using dispersion-corrected density functional theory (DFT). The structural and electronic properties were scrutinized by several quantum chemical parameters such as HOMO–LUMO gap, condensed Fukui function, molecular electrostatic potential (ESP), and the density of states (DOS). The non-covalent interactions (NCI) were explored by combined reduced density gradient (RDG-NCI) and energy decomposition analysis (EDA) techniques. It was found that the adsorption of acrolein on both convex and concave surfaces of borophene is mainly governed by van der Waals interactions. Our calculations showed that the adsorption energy is strengthened and favored when multiple acrolein molecules adsorb on the edge sides of borophene through their terminal carbonyl oxygen atom. Furthermore, the calculated HOMO–LUMO energy gaps were significantly reduced upon adsorption affecting, therefore, the electrical conductance of borophene. These results should be useful in designing acrolein sensors.

中文翻译：

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结构，电子和能量学研究丙烯醛在B36硼烷纳米片上的吸附：分散校正的DFT见解。

丙烯醛（AC）在B ₃₆表面的吸附使用分散校正的密度泛函理论（DFT）研究了硼苯甲酮纳米片。通过几个量子化学参数，例如HOMO-LUMO间隙，凝聚的Fukui函数，分子静电势（ESP）和状态密度（DOS），仔细检查了结构和电子性能。通过降低密度梯度（RDG-NCI）和能量分解分析（EDA）技术的组合探索了非共价相互作用（NCI）。已发现丙烯醛在硼苯的凹凸表面上的吸附主要受范德华相互作用的影响。我们的计算结果表明，当多个丙烯醛分子通过其末端的羰基氧原子吸附在borophene的边缘侧时，其吸附能得到增强和促进。此外，计算得出的HOMO-LUMO能隙在吸附影响下显着减小，因此，硼烷的电导率降低。这些结果对于设计丙烯醛传感器应该是有用的。