Molecular interaction of oxytetracycline and sulfapyridine on blue phosphorene nanotubes: A first-principles insight

被引：18

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：

PHYSICS LETTERS A | 2021年 / 394卷

关键词：

Antibiotics; Oxytetracycline; Sulfapyridine; Phosphorene; Nanotube;

D O I：

10.1016/j.physleta.2021.127198

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The efficiency of (10,10) arm-chair based blue phosphorene nanotube (blue-PNT) to identify and remove the two popular toxic antibiotics - oxytetracycline (OC) and sulfapyridine (SP) from the water bodies are inspected by incorporating the DFT method. The geometrical firmness of the fundamental blue-PNT is verified from the cohesive energy of -4.417 eV/atom. Further, the electronic properties of the fundamental and antibiotics-adsorbed blue-PNT are investigated and the desirable electron-level modifications of the blue-PNT upon the target antibiotics interaction at three distinguished positions are observed. Besides, the estimated surface assimilation properties of the antibiotics-interacted blue-PNT like the prominent Bader charge transfer, significant adsorption energy, and average band gap variations proclaims the supreme efficiency of blue-PNT to act as a novel base to remove the harmful antibiotics - oxytetracycline and sulfapyridine from the water bodies. (C) 2021 Elsevier B.V. All rights reserved.

引用

页数：11