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Enhancing the absorption of 1-chloro-1,2,2,2-tetrafluoroethane on carbon nanotubes: an ab initio study
Bulletin of Materials Science ( IF 1.8 ) Pub Date : 2021-07-01 , DOI: 10.1007/s12034-021-02472-9
MOHSEN DOUST MOHAMMADI , HEWA Y ABDULLAH , GEORGE BISKOS , SOMNATH BHOWMICK

We have investigated the possibility of utilizing various single-walled pristine and doped carbon nanotubes as adsorbents for the 1-chloro-1,2,2,2-tetrafluoroethane (HCFC-124) gaseous molecule. Three candidates, including pristine carbon nanotube (CNT), silicon carbide nanotube (SiCNT) and germanium-doped SiCNT (SiCGeNT) are identified and evaluated theoretically. The quantum simulations have been performed at the density functional theory (DFT) level with four different functionals (i.e., M06-2X, ωB97XD, CAM-B3LYP and B3LYP-D3) with a split-valence triple-zeta basis set (6-311G(d)). We found that adsorption on the SiCGeNT is most favourable, while that on the pristine CNT yields the lowest adsorption energy. Adsorption on these nanotubes is not accompanied by an active charge-transfer phenomenon; instead, it is driven by weak van der Waals forces. The HOMO–LUMO energy gaps drastically change when the dopant atom is added to the SiCNT, thereby improving their overall adsorption capability. Among all of the adsorbents investigated here, SiCGeNT shows the most favourable for designing effective HCFC-124 nanosensors.



中文翻译:

增强 1-氯-1,2,2,2-四氟乙烷在碳纳米管上的吸收:从头开始的研究

我们研究了利用各种单壁原始和掺杂碳纳米管作为 1-氯-1,2,2,2-四氟乙烷 (HCFC-124) 气态分子吸附剂的可能性。三种候选材料,包括原始碳纳米管 (CNT)、碳化硅纳米管 (SiCNT) 和锗掺杂的 SiCNT (SiCGeNT) 被识别和理论上评估。量子模拟已在密度泛函理论 (DFT) 水平上进行,使用四种不同的泛函(即 M06-2X、ωB97XD、CAM-B3LYP 和 B3LYP-D3)和分裂价三重 zeta 基组 (6-311G (d))。我们发现在 SiCGeNT 上的吸附最有利,而在原始 CNT 上的吸附产生最低的吸附能。在这些纳米管上的吸附并不伴随着活跃的电荷转移现象;相反,它是由微弱的范德华力驱动的。当掺杂原子添加到 SiCNT 时,HOMO-LUMO 能隙发生了巨大变化,从而提高了它们的整体吸附能力。在这里研究的所有吸附剂中,SiCGeNT 显示出最有利于设计有效的 HCFC-124 纳米传感器。

更新日期:2021-07-01
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