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

被引：15

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.

引用

页数：12

共 78 条

[1] Electrochemical Exfoliation of Layered Black Phosphorus into Phosphorene [J].

Ambrosi, Adriano ;

Sofer, Zdenek ;

Pumera, Martin .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2017, 56 (35) :10443-10445

[2] Silicene as a new potential DNA sequencing device [J].

Amorim, Rodrigo G. ;

Scheicher, Ralph H. .

NANOTECHNOLOGY, 2015, 26 (15)

[3] Carbon nanotube electronics [J].

Appenzeller, J ;

Knoch, J ;

Martel, R ;

Derycke, V ;

Wind, SJ ;

Avouris, P .

IEEE TRANSACTIONS ON NANOTECHNOLOGY, 2002, 1 (04) :184-189

[4] Functionalization of BN nanosheet with N2H4 may be feasible in the presence of Stone-Wales defect [J].

Beheshtian, Javad ;

Peyghan, Ali Ahmadi ;

Bagheri, Zargham .

STRUCTURAL CHEMISTRY, 2013, 24 (05) :1565-1570

[5] Sensing behavior of Al and Si doped BC3 graphenes to formaldehyde [J].

Beheshtian, Javad ;

Peyghan, Ali Ahmadi ;

Noei, M. .

SENSORS AND ACTUATORS B-CHEMICAL, 2013, 181 :829-834

[6] Sensing studies of DDT and Toxaphene molecules using chemi-resistive β-antimonene nanotubes based on first-principles insights [J].

Bhuvaneswari, R. ;

Nagarajan, V ;

Chandiramouli, R. .

CHEMICAL PHYSICS LETTERS, 2020, 757

[7] Interaction study of amino acid on novel Kagome phosphorene nanotube - A DFT outlook [J].

Bhuvaneswari, R. ;

Nagarajan, V. ;

Chandiramouli, Nagarajan R. .

COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2020, 1186

[8] Topical Perspectives Novel green phosphorene sheets to detect tear gas molecules - A DFT insight [J].

Bhuvaneswari, R. ;

Nagarajan, V ;

Chandiramouli, R. .

JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2020, 100

[9] Novel ε-phosphorene nanosheet device for the detection of tear gas molecules ? A first -principles research [J].

Bhuvaneswari, R. ;

Maria, J. Princy ;

Nagarajan, V. ;

Chandiramouli, R. .

CHEMICAL PHYSICS LETTERS, 2020, 747

[10] Toxicants in cigarette smoke adsorbed on red phosphorene nanosheet: A first-principles insight [J].

Bhuvaneswari, R. ;

Nagarajan, V ;

Chandiramouli, R. .

CHEMICAL PHYSICS, 2020, 530

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