Adsorption of nitrogen based gas molecules on noble metal functionalized carbon nitride nanosheets: A theoretical investigation

被引：10

作者：

Yan, Ziqi ^{[1
]}

Tao, Chen ^{[2
]}

Bai, Yu ^{[3
]}

Liu, Shupeng ^{[4
]}

机构：

[1] Shanghai Maritime Univ, Inst Marine Mat Sci & Engn, Shanghai, Peoples R China

[2] Chinese Acad Sci, Changchun Inst Opt Fine Mech & Phys, Changchun, Peoples R China

[3] Changchun Univ Sci & Technol, Inst Elect Informat Engn, Changchun, Jilin, Peoples R China

[4] Hebei GEO Univ, Sch Gemol & Mat Technol, Shi Jia Zhunag 050031, Hebei, Peoples R China

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2021年 / 1194卷

关键词：

C3N nanosheet; Adsorption; Gas sensor; Noble metals; Electronic properties; ELECTRONIC-PROPERTIES; OPTICAL-PROPERTIES; MONOLAYER MOS2; LI-ION; DFT; C3N; HETEROSTRUCTURES; HETEROJUNCTION;

D O I：

10.1016/j.comptc.2020.112950

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：

In this work, we have performed density functional theory calculations to examine the adsorption behaviors of some gas molecules (NO, N2O and NO2) on the carbon nitride (C3N) nanosheets adsorbed with transition metals (Au, Ag, Pd and Pt). Based on our calculated results, among the considered noble metals, the highest adsorption energy belongs to the adsorption of Pt atom on the C3N nanosheet, indicating the strong interaction between C3N and Pt adatom. The band structure diagrams show that Pt and Pd-adsorbed C3N nanosheets represent semi-conductor property, while Au and Ag-adsorbed systems exhibit metallic character. The possible adsorption positions of NO, N2O and NO2 gas molecules on Pt-C3N nanosheets were also described. Besides, the considered gas molecules are chemisorbed on the Pt site of Pt-C3N nanosheets. The results obtained in this work suggest the Pt-functionalized C3N nanosheet as a favorable material for gas sensing in the environment.

引用

页数：8

共 49 条

[1] DFT study of the effects of Al-P pair doping on the structural and electronic properties of stanene nanosheets
Abbasi, Amirali
[J]. PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2019, 108 : 34 - 43
[2] The adsorption of sulfur trioxide and ozone molecules on stanene nanosheets investigated by DFT: Applications to gas sensor devices
Abbasi, Amirali
Sardroodi, Jaber Jahanbin
[J]. PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2019, 108 : 382 - 390
[3] Adsorption of O3, SO2 and SO3 gas molecules on MoS2 monolayers: A computational investigation
Abbasi, Amirali
Sardroodi, Jaber Jahanbin
[J]. APPLIED SURFACE SCIENCE, 2019, 469 : 781 - 791
[4] Electronic structure tuning of stanene monolayers from DFT calculations: Effects of substitutional elemental doping
Abbasi, Amirali
Sardroodi, Jaber Jahanbin
[J]. APPLIED SURFACE SCIENCE, 2018, 456 : 290 - 301
[5] Exploration of sensing of nitrogen dioxide and ozone molecules using novel TiO2/Stanene heterostructures employing DFT calculations
Abbasi, Amirali
Sardroodi, Jaber Jahanbin
[J]. APPLIED SURFACE SCIENCE, 2018, 442 : 368 - 381
[6] Introducing novel electronic and magnetic properties in C3N nanosheets by defect engineering and atom substitution
Bafekry, Asadollah
Shayesteh, Saber Farjami
Peeters, Francois M.
[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2019, 21 (37) : 21070 - 21083
[7] Interaction study of amino acid on novel Kagome phosphorene nanotube - A DFT outlook
Bhuvaneswari, R.
Nagarajan, V.
Chandiramouli, Nagarajan R.
[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2020, 1186
[8] Physisorption of propane and butane vapors on novel Kagome antimonene sheets - A first-principles perception
Bhuvaneswari, R.
Nagarajan, V.
Chandiramouli, R.
[J]. CHEMICAL PHYSICS LETTERS, 2020, 754
[9] Interaction studies of aniline on pristine and Al-doped ε-Arsenene nanosheets - A first-principles insight
Bhuvaneswari, R.
Nagarajan, V.
Chandriamouli, R.
[J]. CHEMICAL PHYSICS LETTERS, 2020, 752
[10] Graphdiyne nanosheets as a sensing medium for formaldehyde and formic acid - A first-principles outlook
Bhuvaneswari, R.
Maria, J. Princy
Nagarajan, V
Chandiramouli, R.
[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2020, 1176

← 1 2 3 4 5 →