Adsorption Properties of Metal Atom (Co, V, W, Zr)-Modified MoTe2 for CO, CH3CHO, and C6H6 Gases: A DFT Study

被引：1

作者：

Xiao, Weizhong ^{[1
]}

Wang, Zixuan ^{[2
]}

Gui, Yingang ^{[3
]}

机构：

[1] Huanghuai Univ, Coll Energy Engn, Zhumadian 463000, Peoples R China

[2] Huanghuai Univ, Sch Intelligent Mfg, Zhumadian 463000, Peoples R China

[3] Southwest Univ, Coll Engn & Technol, Chongqing 400715, Peoples R China

来源：

MOLECULES | 2024年 / 29卷 / 21期

关键词：

metal atom modification; MoTe2; hazardous gases; DFT; gas detection; TIO2/MOS2; NANOCOMPOSITES; MOLECULES; BENZENE; TRANSITION; SENSOR; NH3; NO;

D O I：

10.3390/molecules29215086

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

This study investigates the adsorption characteristics of the pristine MoTe2 monolayer and the metal atom (Co, V, W, Zr)-modified MoTe2 monolayer on the hazardous gases CO, CH3CHO, and C6H6 based on the density functional theory. The adsorption mechanism was studied from the perspectives of molecular density differences, band structures, molecular orbitals, and the density of states. Research analysis showed that the changes in conductivity caused by the adsorption of different gases on the substrate were significantly different, which can be used to prepare gas sensing materials with selective sensitivity for CO, CH3CHO, and C6H6. This study lays a reliable theoretical foundation for the gas sensing analysis of toxic and hazardous gases using metal atom-modified MoTe(2 )materials.

引用

页数：14

共 68 条

[1] Adsorption of CO and NO molecules on Al, P and Si embedded MoS2 nanosheets investigated by DFT calculations
Abbasi, Amirali
Abdelrasoul, Amira
Sardroodi, Jaber Jahanbin
[J]. ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 2019, 25 (05): : 1001 - 1017
[2] Investigation of the adsorption of ozone molecules on TiO2/WSe2 nanocomposites by DFT computations: Applications to gas sensor devices
Abbasi, Amirali
Sardroodi, Jaber Jahanbin
[J]. APPLIED SURFACE SCIENCE, 2018, 436 : 27 - 41
[3] Prediction of a highly sensitive molecule sensor for SOx detection based on TiO2/MoS2 nanocomposites: a DFT study
Abbasi, Amirali
Sardroodi, Jaber Jahanbin
[J]. JOURNAL OF SULFUR CHEMISTRY, 2017, 38 (01) : 52 - 68
[4] Theoretical study of the adsorption of NOx on TiO2/MoS2 nanocomposites: a comparison between undoped and N-doped nanocomposites
Abbasi A.
Sardroodi J.J.
[J]. Journal of Nanostructure in Chemistry, 2016, 6 (4) : 309 - 327
[5] DFT study of adsorption behavior of NO, CO, NO2, and NH3 molecules on graphene-like BC3: A search for highly sensitive molecular sensor
Aghaei, Sadegh Mehdi
Monshi, M. M.
Torres, I.
Zeidi, S. M. J.
Calizo, I.
[J]. APPLIED SURFACE SCIENCE, 2018, 427 : 326 - 333
[6] Multilayer MoTe2 Field-Effect Transistor at High Temperatures
Ahmed, Faisal
Shafi, Abde Mayeen
Mackenzie, David M. A.
Qureshi, Maaz Ahmed
Fernandez, Henry A.
Yoon, Hoon Hahn
Uddin, Md Gius
Kuittinen, Markku
Sun, Zhipei
Lipsanen, Harri
[J]. ADVANCED MATERIALS INTERFACES, 2021, 8 (22)
[7] Theoretical designing of TMDs Janus heterostructures toward efficient photovoltaic and electronic applications
Babariya, Bindiya
Gupta, Sanjeev K.
Gajjar, P. N.
[J]. SURFACES AND INTERFACES, 2023, 42
[8] An experimental and theoretical study of the valence shell photoelectron spectrum of the benzene molecule
Baltzer, P
Karlsson, L
Wannberg, B
Ohrwall, G
Holland, DMP
MacDonald, MA
Hayes, MA
von Niessen, W
[J]. CHEMICAL PHYSICS, 1997, 224 (01) : 95 - 119
[9] Theoretical study of CO adsorption on the surface of BN, AlN, BP and AlP nanotubes
Beheshtian, Javad
Baei, Mohammad T.
Peyghan, Ali Ahmadi
[J]. SURFACE SCIENCE, 2012, 606 (11-12) : 981 - 985
[10] Enhanced NOx adsorption and sensing properties of MoTe2 monolayer by Ni-doping: A first-principles study
Cao, Wen
Zhao, Qi
Yang, Lin
Cui, Hao
[J]. SURFACES AND INTERFACES, 2021, 26

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