CS2 And H2S adsorption studies on novel hex-star phosphorene nanosheet - a DFT perspective

被引：10

作者：

Nagarajan, V ^{[1
]}

Chandiramouli, R. ^{[1
]}

机构：

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

来源：

MOLECULAR PHYSICS | 2022年 / 120卷 / 10期

关键词：

Phosphorene; carbon disulfide; hydrogen sulfide; electron density; adsorption; STONE-WALES DEFECTS; GRAPHENE NANORIBBON; MOLECULE ADSORPTION; GAS SENSOR; 1ST-PRINCIPLES; ARSENENE; FULLERENES; MONOLAYER; PLATFORM; NANOTUBE;

D O I：

10.1080/00268976.2022.2066027

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The adsorption properties of carbon disulfide (CS2) and hydrogen sulfide (H2S) gas molecules on hex-star phosphorene nanosheet (hex-star PNS) are studied. Initially, the structural stability of hex-star PNS is ensured based on phonon band structure and formation energy. The hex-star PNS possesses an energy band gap of 1.393 eV. Besides, upon adsorption of CS2 and H2S on hex-star PNS, the changes in the electronic properties are noticed through electron density difference, band structure, and density of states spectrum. The CS2 and H2S are physisorbed on hex-star PNS, confirming the reversibility of base material. Hence, the results suggest the deployment of hex-star PNS as a sensing substrate toward CS2 and H2S molecules.

引用

页数：11

共 76 条

[1] Two-dimensional PdPS and PdPSe nanosheets: Novel promising sensing platforms for harmful gas molecules [J].

Aasi, Aref ;

Mortazavi, Bohayra ;

Panchapakesan, Balaji .

APPLIED SURFACE SCIENCE, 2022, 579

[2] AIN nanotube as a potential electronic sensor for nitrogen dioxide [J].

Beheshtian, Javad ;

Baei, Mohammad T. ;

Bagheri, Zargham ;

Peyghan, Ali Ahmadi .

MICROELECTRONICS JOURNAL, 2012, 43 (07) :452-455

[3] Molecular interaction studies of styrene on single and double-walled square-octagon phosphorene nanotubes-First-principles investigation [J].

Bhuvaneswari, R. ;

Nagarajan, V ;

Chandiramouli, R. .

CHEMICAL PHYSICS LETTERS, 2021, 785

[4] Red tricycle phosphorene nanoribbon as a removing medium of sulfadiazine and sulfamethoxazole molecules based on first-principles studies [J].

Bhuvaneswari, R. ;

Nagarajan, V ;

Chandiramouli, R. .

JOURNAL OF MOLECULAR LIQUIDS, 2021, 336

[5] First-principles research on adsorption properties of o-xylene and styrene on 5-8 phosphorene sheets [J].

Bhuvaneswari, R. ;

Nagarajan, V. ;

Chandiramouli, R. .

CHEMICAL PHYSICS LETTERS, 2021, 765

[6] Interactions of B12N12 fullerenes on graphene and boron nitride nanosheets: A DFT study [J].

Carreto Escobar, J. ;

Salazar Villanueva, M. ;

Batitista Hernandez, A. ;

Cortes-Arriagada, D. ;

Chigo Anota, E. .

JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2019, 86 :27-34

[7] Fe-doped graphene nanosheet as an adsorption platform of harmful gas molecules (CO, CO2, SO2 and H2S), and the co-adsorption in O2 environments [J].

Cortes-Arriagada, Diego ;

Villegas-Escobar, Nery ;

Ortega, Daniela E. .

APPLIED SURFACE SCIENCE, 2018, 427 :227-236

[8] Adsorption of SO2 and NO2 molecule on intrinsic and Pd-doped HfSe2 monolayer: A first-principles study [J].

Cui, Hao ;

Jia, Pengfei ;

Peng, Xiaoyan .

APPLIED SURFACE SCIENCE, 2020, 513

[9] First-principles insight into Ni-doped InN monolayer as a noxious gases scavenger [J].

Cui, Hao ;

Zhang, Xiaoxing ;

Li, Yi ;

Chen, Dachang ;

Zhang, Ying .

APPLIED SURFACE SCIENCE, 2019, 494 :859-866

[10] Pt & Pd decorated CNT as a workable media for SOF2 sensing: A DFT study [J].

Cui, Hao ;

Zhang, Xiaoxing ;

Chen, Dachang ;

Tang, Ju .

APPLIED SURFACE SCIENCE, 2019, 471 :335-341

← 1 2 3 4 5 6 7 8 →