Strain facilitated small gas molecules sensing properties on Au doped SnSe2 monolayer

被引：11

作者：

Lin, Long ^{[1
,2
]}

Pang, Donglin ^{[1
]}

Shi, Pei ^{[1
]}

Yan, Longbin ^{[1
]}

Lou, Mengsi ^{[1
]}

Chen, Ruixin ^{[1
]}

Chen, Yujin ^{[1
]}

Wang, Yanfang ^{[2
]}

Zhang, Zhanying ^{[1
]}

机构：

[1] Henan Polytech Univ, Sch Mat Sci & Engn, Henan Key Lab Mat Deep Earth Engn, Jiaozuo 454000, Henan, Peoples R China

[2] Henan Polytech Univ, Sch Math & Informat, Jiaozuo 454003, Henan, Peoples R China

来源：

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2022年 / 47卷 / 31期

关键词：

First-principles; Adsorption; Doped; SnSe2; monolayer; Biaxial strain; CHARGE-TRANSFER; ADSORPTION; 1ST-PRINCIPLES; CO; SURFACE; PERFORMANCE; GRAPHENE; MOS2; NO2; CU;

D O I：

10.1016/j.ijhydene.2022.02.178

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：

By the first-principles calculations, the sensitivity of CO, H2O and NO adsorption on Au doped SnSe2 monolayer surface is investigated. The results show that CO and H2O mole-cules are physically adsorbed on Au doped SnSe2 monolayer and act as donors to transfer 0.012 e and 0.044 e to the substrate, respectively. However, the NO molecule is chemically adsorbed on substrate and acts as an acceptor to obtain 0.116 e from the substrate. In addition, our results also show that the biaxial strain can effectively improve the adsorp-tion energy and charge transfer of gas molecules adsorbed on the substrate surface. Also, the recovery time of desorbed gas molecules on the substrate surface is calculated, and the results indicate that the Au doped SnSe2 is a perfect sensing material for detection and recovery of CO and NO under -8% strain. (C) 2022 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

引用

页码：14361 / 14370

页数：10

共 47 条

[1] Outstanding Performance of Transition-Metal-Decorated Single-Layer Graphene-like BC6N Nanosheets for Disease Biomarker Detection in Human Breath
Aasi, Aref
Aghaei, Sadegh Mehdi
Panchapakesan, Balaji
[J]. ACS OMEGA, 2021, 6 (07): : 4696 - 4707
[2] A DFT study on the Ag-decorated ZnO graphene-like nanosheet as a chemical sensor for ethanol: Explaining the experimental observations
Achmad, Muhammad Harun
Al Sarraf, Ahmad Azhar Mansoor
Bokov, Dmitry O.
Raya, Indah
Derakhshandeh, Maryam
[J]. INORGANIC CHEMISTRY COMMUNICATIONS, 2021, 133
[3] Sensing behavior of Al and Si doped BC3 graphenes to formaldehyde
Beheshtian, Javad
Peyghan, Ali Ahmadi
Noei, M.
[J]. SENSORS AND ACTUATORS B-CHEMICAL, 2013, 181 : 829 - 834
[4] First-Principles Study for Gas Sensing of Defective SnSe2 Monolayers
Cheng, Wei-Ying
Fuh, Huei-Ru
Chang, Ching-Ray
[J]. APPLIED SCIENCES-BASEL, 2020, 10 (05):
[5] Fu L, J ALLOYS COMPD, V875
[6] Ag/SnO2/graphene ternary nanocomposites and their sensing properties to volatile organic compounds
Ge, Sheng
Zheng, Hanxiong
Sun, Yufeng
Jin, Zhen
Shan, Jianhua
Wang, Chen
Wu, Hao
Li, Minqiang
Meng, Fanli
[J]. JOURNAL OF ALLOYS AND COMPOUNDS, 2016, 659 : 127 - 131
[7] RETRACTED: Investigating the sensing properties of SnO2 nanoparticles doped with gold (Retracted article. See vol. 128, 2022)
Hachoun, Zoubir
Ouerdane, Abdallah
Yahiaoui, Ibrahim
Gulakhmadov, Aminjon
Chen, Xi
[J]. APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 2021, 127 (07):
[8] Hui ZY, 2009, NANOTECHNOLOGY, V20
[9] Hydrogen evolution and oxygen evolution reactions of pristine and alkali metal doped SnSe2 monolayer
Inamdar, Archana N.
Som, Narayan N.
Pratap, Arun
Jha, Prafulla K.
[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2020, 45 (37) : 18657 - 18665
[10] Jin JM, 2020, DFT STUDY, V31, P1674

← 1 2 3 4 5 →