In the present study, the adsorption of two types of hazardous atoms including arsenic and lead with TON zeolite and bilayer silica (2D-SiO₂) have been investigated by employing Ab initio-based density functional theory (DFT) calculations. To reach a full structural optimization and the most stable configuration, four sites were considered for TON zeolite as well as five sites for 2D-SiO₂, and adsorption energy along with equilibrium geometry was determined. The adsorption energies of arsenic atom on the surface of 2D-SiO₂ absorbents and TON zeolite have obtained equal to and − 1.25 eV and − 2.76 eV, respectively, which both of them are chemisorption type. We also found that the adsorption of lead on the surface of 2D-SiO2 was physisorption type with the adsorption energy accounting for − 0.13 eV, while the adsorption energy between lead and TON was calculated equal to − 2.32 eV which was chemisorption type. Furthermore, our results demonstrate that the TON zeolite was more capable of adsorbing hazardous atoms compared with 2D-SiO2 due to having greater adsorption energy. The adsorption of arsenic on the 2D-SiO2 and TON adsorbents is also stronger than those of lead atom. Furthermore, we modeled and considered graphene, as a common adsorbent nanostructure, to compare and validate the accuracy of our simulations and obtained results. Finally, the electronic density of states (DOS) calculations and charge analysis were done by the use of Mulliken method, and the results confirmed those results that had already been obtained from adsorption energies.

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中文翻译：

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TON沸石和双层二氧化硅表面上有害原子的吸附：DFT研究。

在本研究中，通过采用基于从头算的密度泛函理论（DFT）计算，研究了TON沸石和双层二氧化硅（2D-SiO ₂）吸附砷和铅这两种有害原子的方法。为了达到完整的结构优化和最稳定的构型，TON沸石考虑了四个位置，而2D-SiO ₂考虑了五个位置，并确定了吸附能和平衡几何形状。砷原子在2D-SiO ₂表面上的吸附能吸收剂和TON沸石的化学吸附类型分别为-1.25 eV和-2.76 eV。我们还发现，在2D-SiO2表面上的铅吸附是物理吸附型，其吸附能为-0.13 eV，而铅与TON之间的吸附能计算为化学吸附型为-2.32 eV。此外，我们的结果表明，与2D-SiO2相比，TON沸石具有更大的吸附能量，因此它能够吸附有害原子。砷在2D-SiO2和TON吸附剂上的吸附也比铅原子强。此外，我们对石墨烯进行了建模和考虑，将其作为一种常见的吸附剂纳米结构，以比较和验证我们的模拟结果的准确性。最后，

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