Abstract
α-phase TeO2 is a promising sensing material because of its unique ability to detect hydrogen gas. To investigate atomic-level mechanism on gas sensing of TeO2, the interaction between H2, NH3, SO2, CO2, H2S, CH4 gases and TeO2 are studied via first principles simulations. By the calculated adsorption energy, radial distribution function, band gap and charge transfer, TeO2 shows a superior selective detection performance to hydrogen and it is consistent with experimental conclusion. The H–H bond of H2 break after adsorption and a new H–O bond with length of 0.98 Å forms between TeO2 and H2. Moreover, the adsorption of H2 causes an obvious increasing of DOS near the Fermi level, indicating a clear change in the electric conductivity. The calculated self-diffusion coefficients show that the diffusion of hydrogen molecule in TeO2 is much easier than the other gases, suggesting a fast response of H2 by TeO2. This work provides a theoretical foundation for analysis and design of TeO2-based hydrogen sensor.
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