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Quantum chemical description of formaldehyde (HCHO), acetaldehyde (CH3CHO) and propanal (CH3CH2CHO) pollutants adsorption behaviors onto the bowl-shaped B36 nanosheet

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Abstract

The potential applicability of newly synthesized B36 nanosheet as a chemical sensor for formaldehyde (HCHO), acetaldehyde (CH3CHO) or propanal (CH3CH2CHO) pollutants detection is investigated by employing DFT calculations. The results indicate that although these pollutant molecules weakly interact with concave or convex sides of nanosheet, it remarkably adsorbed at the edge of B36 nanosheet. Indeed, the adsorption of one to six pollutant molecules at the edge of B36 nanosheet is considered to investigate adsorption capacity. The results reveal that the adsorption energies and electronic properties are affected by the number of adsorbed pollutant molecules. The B36 nanosheet is introduced as a chemical sensor for HCOH, CH3CHO or CH3CH2CHO detection due to producing an electrical signal which is sensitive to their concentration.

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Funding

Funding was provided by Shahid Chamran University of Ahvaz (Grant No. 1396).

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Authors and Affiliations

  1. Chemistry Department, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran

    Zeynab Mohsenpour, Ehsan Shakerzadeh & Morteza Zare

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  1. Zeynab Mohsenpour
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  2. Ehsan Shakerzadeh
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  3. Morteza Zare
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Correspondence to Ehsan Shakerzadeh.

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Mohsenpour, Z., Shakerzadeh, E. & Zare, M. Quantum chemical description of formaldehyde (HCHO), acetaldehyde (CH3CHO) and propanal (CH3CH2CHO) pollutants adsorption behaviors onto the bowl-shaped B36 nanosheet. Adsorption 23, 1041–1053 (2017). https://doi.org/10.1007/s10450-017-9913-2

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