Abstract The emergence of nanostructures with tunable chemical properties has triggered a great deal of interests in exploring their potential capabilities in adsorption processes. In this study, density functional theory (DFT) based calculations have been carried out to investigate the capability of three different hexagonal sheets namely: graphene and its defected form, h-BN and C-doped h-BN in the adsorption of atrazine molecule. These structures have been subjected to various analysis including molecular orbital interactions and energy calculations to unveil their affinity towards atrazine molecule and to understand the types as well as magnitude of their interactions with the guest molecule. The obtained results based on the adsorption energies and rotational as well as the translational energy barriers reveled that despite the existence of strong physical interactions between the involved fragments, however the mobility of adsorbed atrazine is strongly affected by the relatively low translational and rotational energy barriers for graphene monolayers while the polar bonds in hexagonal boron-nitride help in limiting the movement of atrazine. The nature of interactions between the involved molecules has also been taken into consideration and it was found that dispersion interactions play the main role in stabilizing the atrazine above the substrates. In addition, electrostatic attractions have also been found between the electronegative atoms of atrazine and electropositive boron atoms of boron-nitride. This favorable interaction further augments the stabilization of atrazine through compensating for the repulsive interactions between the highly localized electrons of N in the boron-nitride and the ring of atrazine.

中文翻译：

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石墨烯衍生物、h-BN 和 BNC 异质结构在阿特拉津吸附和消除中的性能的理论见解：全电子 DFT 研究

摘要 具有可调化学性质的纳米结构的出现引发了人们对探索其在吸附过程中的潜在能力的极大兴趣。在这项研究中，已经进行了基于密度泛函理论 (DFT) 的计算，以研究三种不同的六边形片材，即：石墨烯及其缺陷形式、h-BN 和 C 掺杂的 h-BN 在阿特拉津分子的吸附中的能力。这些结构已经进行了各种分析，包括分子轨道相互作用和能量计算，以揭示它们对莠去津分子的亲和力，并了解它们与客体分子相互作用的类型和大小。基于吸附能和旋转以及平移能垒获得的结果表明，尽管所涉及的碎片之间存在强烈的物理相互作用，但是吸附的莠去津的迁移率受到相对较低的平移和旋转能垒的强烈影响。石墨烯单层，而六方氮化硼中的极性键有助于限制阿特拉津的运动。还考虑了所涉及分子之间相互作用的性质，并且发现分散相互作用在稳定底物上方的莠去津方面起主要作用。此外，在莠去津的带负电的原子和氮化硼的带正电的硼原子之间也发现了静电引力。