Perceptions on the adsorption of COPD biomarker vapors on violet phosphorene nanosheet - A first-principles study

被引：30

作者：

Dharani, S. ^{[1
]}

Nagarajan, V. ^{[2
]}

Chandiramouli, R. ^{[2
]}

机构：

[1] SASTRA Deemed Univ, Sch Chem & Biotechnol, Tirumalaisamudram 613401, Thanjavur, India

[2] SASTRA Deemed Univ, Sch Elect & Elect Engn, Tirumalaisamudram 613401, Thanjavur, India

来源：

JOURNAL OF MOLECULAR GRAPHICS & MODELLING | 2019年 / 91卷

关键词：

Violet phosphorene; Biomarker; Adsorption; Pulmonary disease; Electron density; GENERALIZED GRADIENT APPROXIMATION; CHLORIDE GAS MOLECULES; CYANOGEN CHLORIDE; ELECTRONIC RESPONSE; EXPLOSIVE VAPORS; EXHALED BREATH; PHOSGENE GAS; NANOTUBE; DFT; SURFACE;

D O I：

10.1016/j.jmgm.2019.05.012

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

We systematically investigated the adsorption characteristics of chronic obstructive pulmonary disease (COPD) biomarker volatiles on violet phosphorene with density functional theory approach. The formation energy of violet phosphorene indicates its stable structure. The electronic properties of violet phosphorene credit that it is a suitable material for biosensors. We explored the adsorption mechanism of hexanal and nonanal molecules based on electron density variation, the density of states (DOS) spectrum, band structure analysis of violet phosphorene. The results of adsorption energy, charge transfer also strengthen that COPD volatile organic compounds can be adsorbed on violet phosphorene. The proposed report strongly values that violet phosphorene as a prominent candidate to identify the biomarkers in COPD patients from the exhaled breath. (C) 2019 Elsevier Inc. All rights reserved.

引用

页码：22 / 29

页数：8

共 65 条

[1] Water Splits To Degrade Two-Dimensional Group-IV Monochalcogenides in Nanoseconds [J].

Barraza-Lopez, Salvador ;

Kaloni, Thaneshwor P. .

ACS CENTRAL SCIENCE, 2018, 4 (10) :1436-1446

[2] DFT study on the functionalization of a BN nanotube with sulfamide [J].

Beheshtian, Javad ;

Peyghan, Ali Ahmadi ;

Tabar, Mohammad Bigdeli ;

Bagheri, Zargham .

APPLIED SURFACE SCIENCE, 2013, 266 :182-187

[3] Exploring adsorption mechanism of hydrogen cyanide and cyanogen chloride molecules on arsenene nanoribbon from first-principles [J].

Bhuvaneswari, R. ;

Nagarajan, V. ;

Chandiramouli, R. .

JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2019, 89 :13-21

[4] First-principles investigation on detection of phosgene gas molecules using phosphorene nanosheet device [J].

Bhuvaneswari, R. ;

Chandiramouli, R. .

CHEMICAL PHYSICS LETTERS, 2019, 717 :99-106

[5] Germanene nanosheets as a novel anode material for sodium-ion batteries-a first-principles investigation [J].

Bhuvaneswari, R. ;

Nagarajan, V ;

Chandiramouli, R. .

MATERIALS RESEARCH EXPRESS, 2019, 6 (03)

[6] Arsenene nanoribbons for sensing NH3 and PH3 gas molecules - A first-principles perspective [J].

Bhuvaneswari, R. ;

Nagarajan, V ;

Chandiramouli, R. .

APPLIED SURFACE SCIENCE, 2019, 469 :173-180

[7] Arsenene Nanotube as a Chemical Sensor to Detect the Presence of Explosive Vapors: A First-Principles Insight [J].

Bhuvaneswari, R. ;

Nagarajan, V. ;

Chandiramouli, R. .

JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS, 2018, 28 (06) :2844-2853

[8] Density-functional method for nonequilibrium electron transport -: art. no. 165401 [J].

Brandbyge, M ;

Mozos, JL ;

Ordejón, P ;

Taylor, J ;

Stokbro, K .

PHYSICAL REVIEW B, 2002, 65 (16) :1654011-16540117

[9] Possibility of a magnetic [BN fullerene:B6 cluster]- nanocomposite as a vehicle for the delivery of dapsone [J].

Cano Ordaz, J. ;

Chigo Anota, E. ;

Salazar Villanueva, M. ;

Castro, M. .

NEW JOURNAL OF CHEMISTRY, 2017, 41 (16) :8045-8052

[10] Antimonene nanosheet device for detection of explosive vapors - A first-principles inspection [J].

Chandiramouli, R. .

CHEMICAL PHYSICS LETTERS, 2018, 708 :130-137

← 1 2 3 4 5 6 7 →