Theoretical study on noninvasive detection of COPD disease exhaled gas molecules using N doped tellurene

Wang, Pengwei1,2; Gao, Chenshan3; Cui, Hongyuan1,2; Liu, Yufei1,2,4

2024-07-01

10.1016/j.mtchem.2024.102172

MATERIALS TODAY CHEMISTRY   影响因子和分区

2468-5194

Medical studies have shown that the concentration of NO2 exhaled by patients with obstructive pneumonia is significantly higher than that of healthy individuals. This study employs density functional theory (DFT) calculations to theoretically investigate the sensing performance of N or Pt elements doped tellurene structures for NO2 detection. Promising rapid early screening for this disease. The results indicate that doping enhances the electrical performance of tellurene structures, and N doping demonstrates superior advantages. Based on the changes in bandgap before and after gas adsorption, which directly affect the conductivity, a significant change in the electrical signal can be generated, providing sufficient detectable electrical response. Simultaneously, based on the N-Te doping structure and the interaction with NO2 gas, it is physical adsorption. Increasing the temperature can accelerate the desorption of gas molecules, which is beneficial for the reuse of the detection material. The research findings indicate excellent selectivity of NO2 gas over interfering gases (N2, O2, H2O, and CO2) during competitive adsorption. Furthermore, the N-Te doped structure significantly improves the adsorption efficiency for NO2, with an adsorption energy of -1.74 eV and charge transfer of -0.37 e. Compared to the previously reported SnSe, SnP3, and PdSe2, the N-Te doped structure exhibits significant advantages. These results suggest that the N-Te doped structure has the potential to become a reliable sensing material for NO2, with significant application potential in noninvasive and rapid detection of obstructive pneumonia.

Doping single -layer tellurene DFT NO 2 sensing COPD

SCI ; EI

英语

其他

Natural Science Foundation of Chongqing for Distinguished Young Scholars[cstc2021jcyj-jqX0014] ; Chongqing Entrepreneurship and Innovation Support Program[CX201803] ; National Key Research and Development Program of China[2021YFB2800203]

Chemistry ; Materials Science

Chemistry, Multidisciplinary ; Materials Science, Multidisciplinary

WOS:001260972900001

ELSEVIER SCI LTD

20242616353251

Charge transfer ; Diagnosis ; Doping (additives) ; Gas adsorption ; Gas detectors ; Gases ; Layered semiconductors ; Molecules ; Molybdenum compounds ; Nitrogen oxides ; Tin compounds

Medicine and Pharmacology:461.6 ; Semiconducting Materials:712.1 ; Chemical Reactions:802.2 ; Chemical Operations:802.3 ; Inorganic Compounds:804.2 ; Accidents and Accident Prevention:914.1 ; Probability Theory:922.1 ; Atomic and Molecular Physics:931.3 ; Quantum Theory; Quantum Mechanics:931.4 ; Special Purpose Instruments:943.3

Web of Science

1.Chongqing Univ, Minist Educ, Key Lab Optoelect Technol & Syst, Chongqing 400044, Peoples R China
2.Chongqing Univ, Coll Optoelect Engn, Ctr Intelligent Sensing Technol, Chongqing 400044, Peoples R China
3.Southern Univ Sci & Technol, Sch Microelect, Shenzhen 518055, Peoples R China
4.Swansea Univ, Fac Sci & Engn, Swansea SA1 8EN, Wales

Wang, Pengwei,Gao, Chenshan,Cui, Hongyuan,et al. Theoretical study on noninvasive detection of COPD disease exhaled gas molecules using N doped tellurene[J]. MATERIALS TODAY CHEMISTRY,2024,39.

Wang, Pengwei,Gao, Chenshan,Cui, Hongyuan,&Liu, Yufei.(2024).Theoretical study on noninvasive detection of COPD disease exhaled gas molecules using N doped tellurene.MATERIALS TODAY CHEMISTRY,39.

Wang, Pengwei,et al."Theoretical study on noninvasive detection of COPD disease exhaled gas molecules using N doped tellurene".MATERIALS TODAY CHEMISTRY 39(2024).