DFT study on the adsorption properties of aldrin and dieldrin molecules on blue phosphorene nanotubes

被引：14
|
作者：
Bhuvaneswari, R. [1 ]
Nagarajan, V [1 ]
Chandiramouli, R. [1 ]
机构：
[1] SASTRA Deemed Univ, Sch Elect & Elect Engn, Tirumalaisamudram 613401, Thanjavur, India
来源：
PHYSICA B-CONDENSED MATTER | 2022年 / 626卷
关键词：
Nanotube; Blue phosphorene; Band structure; Aldrin; Dieldrin; SENSITIVITY; MONOLAYERS; RANGE;
D O I：
10.1016/j.physb.2021.413545
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The potent removal of the chlorinated persistent organic pollutants (POPs) that are categorized as "Dirty Dozen" by the Stockholm Convention - Aldrin and Dieldrin, by (8,8) armchair blue-Phosphorene nanotube (blue-PNT) is explored in the study by utilising the density functional framework. Besides, the structural firmness of the chief component is affirmed from the negative magnitude of cohesive formation energy (-3.766 eV per atom). Further, the significant interaction features of the POPs interacted blue-PNT like the supreme adsorption energy, average band gap variation, and desirable Bader charge transfer proposes the utility of blue-PNT to remove the POPs - aldrin and dieldrin.
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页数：12
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