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MB11N12 (M = Fe–Zn) Nanocages for Cyanogen Chloride Detection: A DFT Study

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Abstract

The development of sensors for hazardous gases based on metal-modified B12N12 nanocages has attracted the attention of researchers. In this theoretical study, the interactions of cyanogen chloride (CNCl) toxic gas with pristine and MB11N12 (M = Fe, Co, Ni, Cu, and Zn) nanocages were evaluated using density functional theory (DFT) at the B97-3c/6-31G(d,p) level for all of the studied systems. The results indicated a decrease in the energy band gap (Egap) after doping and that this effect was more pronounced for the CuB11N12 nanocage. The CNCl molecule was observed to chemically adsorb on all MB11N12 nanocages, but a stronger interaction occurred on the FeB11N12, and CoB11N12 nanocages (with high recovery times), with a moderate interaction occurring on the B12N12, NiB11N12, CuB11N12, and ZnB11N12 surfaces (with adequate recovery times and σ-donation being more effective than π-back-bonding). However, the NiB11N12 and CuB11N12 nanocages showed the highest electronic sensitivity (∆Egap) values (79.31% and 87.50%, respectively) for the adsorption of CNCl gas. Furthermore, based on performance analysis and comparison with previous results reported in the literature, it was found that NiB11N12 and CuB11N12 nanocages were superior sensor materials for application in the detection of CNCl toxic gas.

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Acknowledgements

The authors acknowledge financial supported by the Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES − Grant No. 88887.472618/2019–00-PROCAD-AM).

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This study was supported by Coordenação de Aperfeiçoamento de Pessoal de Nível Superior, 88887.472618/2019–00-PROCAD-AM.

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  1. Universidade Estadual Do Maranhão, São Luís, MA, 65055-310, Brazil

    Adilson Luís Pereira Silva

  2. Universidade Federal Do Maranhão, São Luís, MA, 65080-805, Brazil

    Adilson Luís Pereira Silva & Jaldyr de Jesus Gomes Varela Júnior

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ALPS: Methodology, Data curation, Investigation, Formal analysis, Writing—original draft. JJGVJ: Conceptualization, Supervision, Resources, Funding acquisition, Writing—review & editing.

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Silva, A.L.P., Varela Júnior, J.J.G. MB11N12 (M = Fe–Zn) Nanocages for Cyanogen Chloride Detection: A DFT Study. J Inorg Organomet Polym 34, 302–312 (2024). https://doi.org/10.1007/s10904-023-02824-4

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