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Deciphering the detection and electrochemical sensing of the environmental pollutant CO gas with Ga12As12 and Al12As12 nanostructured materials: an insight from first-principle calculations

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Abstract

The unbalanced ratio of the environmental components adversely impacts the ecosystem because of dangerous gases at high levels. One of them, CO gas is the colourless, tasteless, and odourless gas that becomes difficult to identify by human sensory organs. Its accidental inhalation causes serious health problems. To overcome the dangerous and adverse effects of CO gas, the utilization of novel inorganic Al12As12 and Ga12As12 nanocages has not yet been thoroughly investigated. To fill this gap, a comparative investigation of the sensing capability of both nanocages is accomplished by employing first-principle DFT and TD-DFT computations. The calculated adsorption energy values manifest both nanocages’ remarkable adsorption response. The explored molecular electronic properties: the energy gap (~ 2.21 eV), softness (~ 0.45 eV), hardness(~ 1.11 eV), electrophilicity index(~ 10.64 eV), electrical conductivity (~ 1.98 × 109), and recovery time (~ 1.63 × 10−12 s−1) values ascertain the comparatively high reactivity and sensing response of the Ga12As12 nanocage towards CO gas. NBO analysis explored the presence of more effective ICT network in Ga12As12 nanocage by showing the effective interactions towards CO gas. UV–Vis analysis and NCI analysis explored the comparative maximum absorbance wavelength (550.04 nm) along with minimum excitation energy (2.25 eV) and comparatively highest noncovalent interactions, respectively, by Ga12As12 nanocage complexes. The thermodynamic analysis explored the spontaneity of the interaction process for both the systems but comparatively highest values of ∆fH0 and ∆rG0 for Ga12As12 nanocage complexes that indicate the increased strength of the reaction mechanism. So, all the investigation parameters have proved the Ga12As12 nanocage and Al12As12 nanocage are helpful for environmental monitoring to detect CO gas, and the Ga12As12 nanocage is a promising influential sensing material and exhibits comparatively high sensitivity.

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Acknowledgements

The authors thank the Researchers Supporting Project number (RSP2024R6), King Saud University, Riyadh, Saudi Arabia

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Authors and Affiliations

  1. Department of Chemistry, University of Okara, Okara, 56300, Pakistan

    Muhammad Javed, Muhammad Usman Khan & Riaz Hussain

  2. Key Lab of Organic Optoelectronics and Molecular Engineering of Ministry of Education, Department of Chemistry, Tsinghua University, Beijing, 100084, People’s Republic of China

    Faheem Abbas

  3. Department of Chemistry, College of Science, King Saud University, Riyadh, 11451, Saudi Arabia

    Tansir Ahamad

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All authors contributed efficiently and dedicatedly in this manuscript, and their credit to this manuscript is summarized as: MJ contributed to the writing—original draft, investigation, validation, visualization, formal analysis, acquisition, and interpretation of data. MUK had substantial contribution to the research design, conceptualization, methodology, project administration, investigation, data curation, supervision, review & editing, and approval of the submitted version of the manuscript. RH had substantial contributions to the formal analysis, visualization, data curation, validation, writing—review & editing. FA had substantial contribution to the formal analysis, interpretation of data, validation, software, writing—review & editing. TA had substantial contributions to the funding, acquisition, software, data curation, resources, investigation, writing—review & editing.

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Javed, M., Khan, M.U., Hussain, R. et al. Deciphering the detection and electrochemical sensing of the environmental pollutant CO gas with Ga12As12 and Al12As12 nanostructured materials: an insight from first-principle calculations. J Mater Sci 59, 4548–4570 (2024). https://doi.org/10.1007/s10853-024-09494-8

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