Adsorption and sensing performance of air pollutants on a β-TeO2 monolayer: a first-principles study

Literature Information

Publication Date 2023-12-04
DOI 10.1039/D3CP04400A
Impact Factor 3.676
Authors

Ying Wang, Shiying Guo, Xiaoyong Xu, Jing Pan, Jingguo Hu, Shengli Zhang


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Abstract

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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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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.

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