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A computational study on the Al-doped CuO nanocluster for CO gas sensor applications

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Abstract

Al-doped copper oxide (Al-CuO) nano-structures experimentally have shown a higher sensitivity and response toward the carbon monoxide (CO) gas compared to the pristine CuO. We applied the B3LYP-gCP-D3 density functional method to illustrate the origin of this phenomenon in terms of charge transport, density of states, charge transfers, energetic as well as electronic analyses. The adsorption energy of CO on the CuO or Al-CuO nano-cluster was predicted to be − 50.9 or − 112.4 kJ/mol. The adsorption of CO adsorption did not impact on the electronic characteristics of the pristine CuO. The higher charge transfer from CO to the Al-CuO significantly destabilized its highest occupied molecular orbital level, which largely decreases the band gap. Thus, the electrical conductance implicitly increased which is responsible for the sensing mechanism. A short recovery time of 6.3 ms and a sensing response of 10.27 were predicted for the Al-CuO. We showed that the Al-CuO might be considered as a work-function-type sensor for CO gas in addition to electronic detection. The analysis of AIM shows that the C–Cu bond is more covalent compared to the C–Al bond.

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Authors and Affiliations

  1. College of Chemical Industry and Environment Engineering, Jiaozuo University, Jiaozuo, 454000, Henan, China

    Limei Fan, Zhansheng Cheng & Juan Du

  2. Department of Chemistry, Payam Noor University, Tehran, Iran

    Parvaneh Delir Kheirollahi Nezhad

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  1. Limei Fan
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  2. Zhansheng Cheng
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  3. Juan Du
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  4. Parvaneh Delir Kheirollahi Nezhad
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Correspondence to Limei Fan.

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Fan, L., Cheng, Z., Du, J. et al. A computational study on the Al-doped CuO nanocluster for CO gas sensor applications. Monatsh Chem 153, 321–329 (2022). https://doi.org/10.1007/s00706-022-02906-y

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