Adsorption and sensing performance of air pollutants on a β-TeO2 monolayer: a first-principles study
Literature Information
Ying Wang, Shiying Guo, Xiaoyong Xu, Jing Pan, Jingguo Hu, Shengli Zhang
Two-dimensional (2D) β-TeO2 is a novel semiconductor with potential applications in electronic circuits due to its air-stability and ultra-high carrier mobility. In this study, we explore the possibility of using a 2D β-TeO2 monolayer for the detection of gaseous pollutants including SO2, NO2, H2S, CO2, CO, and NH3 gas molecules based on first-principles calculations. The adsorption properties including the adsorption energy, adsorption distance and charge transfer indicate that the interaction between 2D β-TeO2 and the six gases is via a physisorption mechanism. Among the six gas adsorption systems, the SO2 adsorption system has the most negative adsorption energy and the largest charge transfer. In addition, the adsorption of SO2 obviously changes the electrical conductivity of the β-TeO2 monolayer because the band gap decreases from 2.727 eV to 1.897 eV after adsorbing SO2. Our results suggest that the 2D β-TeO2 should be an eminently promising SO2 sensing material.
Related Literature
Unique agreement of experimental and computational infrared spectroscopy: a case study of lithium bromide solvation in an important electrochemical solvent
Maciej Śmiechowski, Joanna Krakowiak, Piotr Bruździak, Janusz Stangret
DOI: 10.1039/C6CP08799J
Dissipation of the excess energy of the adsorbate-thermalization via electron transfer
Pawel Strak, Konrad Sakowski, Stanislaw Krukowski
DOI: 10.1039/C7CP00235A
Ag+-induced photoluminescence enhancement in lanthanide post-functionalized MOFs and Ag+ sensing
Nana Sun, Bing Yan
DOI: 10.1039/C7CP00631D
Ordering kinetics of lamella-forming block copolymers under the guidance of various external fields studied by dynamic self-consistent field theory
Xiaomin Wan, Tong Gao, Liangshun Zhang, Jiaping Lin
DOI: 10.1039/C6CP08726D
Accelerated evaporation of water on graphene oxide
Rongzheng Wan, Guosheng Shi
DOI: 10.1039/C7CP00553A
A battery cell for in situ NMR measurements of liquid electrolytes
Simon Wiemers-Meyer, Sascha Nowak
DOI: 10.1039/C6CP08653E
Synthesis of highly functionalised plasma polymer films from protonated precursor ions via the plasma α–γ transition
Solmaz Saboohi, Hans J. Griesser
DOI: 10.1039/C6CP08630F
Theoretical analysis of electrochromism under redox of bis(3-thienyl)/(2-thienyl)hexafluorocyclopentene: effects of charged and substituted systems
Zhi-Xiang Zhang, Pi-Xia Wang, Fu-Quan Bai, Chui-Peng Kong, Hong-Xing Zhang
DOI: 10.1039/C7CP00262A
Metal ion mediated electron transfer at dye–semiconductor interfaces
Jamie C. Wang, Kyle Violette, Omotola O. Ogunsolu
DOI: 10.1039/C6CP07939C
Comparison of fast electron transfer kinetics at platinum, gold, glassy carbon and diamond electrodes using Fourier-transformed AC voltammetry and scanning electrochemical microscopy
Robert A. Lazenby, Kiran Bano, Jie Zhang, Alan M. Bond, Julie V. Macpherson, Patrick R. Unwin
DOI: 10.1039/C7CP00968B
You might also like
How should 2-Methylbenzene-1,4-diamine dihydrochloride (CAS: 615-45-2) be stored?
2-Methylbenzene-1,4-diamine dihydrochloride (CAS: 615-45-2) should be stored in ...
Is (1S,4S)-2,5-Diazabicyclo[2.2.1]heptane dihydrobromide (CAS: 132747-20-7) safe?
(1S,4S)-2,5-Diazabicyclo[2.2.1]heptane dihydrobromide is generally considered sa...
What industries use (6-Chloropyridazin-3-YL)methanamine (CAS: 871826-15-2)?
(6-Chloropyridazin-3-YL)methanamine finds applications in the pharmaceutical ind...
What are the main uses of 2-Fluoro-3-methylphenol (CAS: 77772-72-6)?
2-Fluoro-3-methylphenol is primarily used in the synthesis of pharmaceuticals, p...
What precautions should be taken when handling 3-Methoxy-4-nitrobenzonitrile (CAS: 177476-75-4)?
When handling 3-Methoxy-4-nitrobenzonitrile, it is important to wear appropriate...
What precautions should be taken when handling 1,3-Oxazolo[4,5-b]pyridine-2(3H)-thione (CAS: 211949-57-4)?
When handling 1,3-Oxazolo[4,5-b]pyridine-2(3H)-thione (CAS: 211949-57-4), it is ...
What regulatory guidelines apply to 4-Ethynylbenzamide (CAS: 90347-86-7)?
4-Ethynylbenzamide (CAS: 90347-86-7) falls under various regulatory guidelines i...
What are the main uses of 3-(2-Ethylphenyl)-2-thioxo-4-imidazolidinone (CAS: 186822-57-1)?
3-(2-Ethylphenyl)-2-thioxo-4-imidazolidinone is primarily used as an intermediat...
What is (2-Fluoro-6-methoxyphenyl)acetic acid (CAS: 500912-19-6)?
(2-Fluoro-6-methoxyphenyl)acetic acid, also known as 4-fluoro-3-methoxybenzoic a...
What is the market or research trend for 2-[4-(Hydroxymethyl)phenoxy]ethanol (CAS: 102196-18-9)?
Market trends for 2-[4-(Hydroxymethyl)phenoxy]ethanol (CAS: 102196-18-9) indicat...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.












![Methyl 2-[5-(3-Phenoxyphenyl)-2H-tetrazol-2-yl]acetate structure Methyl 2-[5-(3-Phenoxyphenyl)-2H-tetrazol-2-yl]acetate structure](https://static.chemtradehub.com/structs/130/1305320-60-8-84b4.webp)

![1H-Imidazo[4,5-c]pyridine-7-carboxylic acid structure 1H-Imidazo[4,5-c]pyridine-7-carboxylic acid structure](https://static.chemtradehub.com/structs/123/1234616-39-7-1344.webp)