Formaldehyde Adsorption and Sensing: A Density Functional Theory Study on Pd4 Nanocluster Decorated CNT Structure

Authors

  • Numan Yuksel
    Affiliation
    Department of Chemical Engineering, Faculty of Engineering and Natural Sciences, Bursa Technical University, Mimar Sinan Boulevard, 177 Eflak Street, 16310 Yıldırım, Bursa, Turkey
  • Ahmet Kose
    Affiliation
    Department of Chemical Engineering, Faculty of Engineering and Natural Sciences, Bursa Technical University, Mimar Sinan Boulevard, 177 Eflak Street, 16310 Yıldırım, Bursa, Turkey
  • Mehmet Ferdi Fellah
    Affiliation
    Department of Chemical Engineering, Faculty of Engineering and Natural Sciences, Bursa Technical University, Mimar Sinan Boulevard, 177 Eflak Street, 16310 Yıldırım, Bursa, Turkey
https://doi.org/10.3311/PPch.20522

Abstract

The sensing of formaldehyde, one of the volatile organic compounds used in chemical processes, is very important. In this study, the adsorption and sensing of formaldehyde molecule on Pd4 nanocluster decorated carbon nanotube (Pd4-CNT) was investigated by using DFT method. The WB97XD hybrid method was used in DFT calculations. The adsorption energy value was calculated as −8.1 kJ/mol. This low adsorption energy confirms the very short recovery time and the predominance of weak interactions. There was a decrease of approximately 20% in the HOMO-LUMO gap after the interaction. This result shows that the Pd4-CNT can be used as a sensor at room temperature.

Keywords:

DFT, Pd4 nanocluster, formaldehyde, adsorption, sensor

Citation data from Crossref and Scopus

Published Online

2023-02-01

How to Cite

Yuksel, N., Kose, A., Ferdi Fellah, M. “Formaldehyde Adsorption and Sensing: A Density Functional Theory Study on Pd4 Nanocluster Decorated CNT Structure”, Periodica Polytechnica Chemical Engineering, 67(1), pp. 83–93, 2023. https://doi.org/10.3311/PPch.20522

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Articles