Yuksel, NumanKose, AhmetFellah, Mehmet Ferdi2026-02-122026-02-1220230324-58531587-3765https://doi.org/10.3311/PPch.20522https://hdl.handle.net/20.500.12885/7078The 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 Pd-4 nanocluster decorated carbon nanotube (Pd-4-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 Pd-4-CNT can be used as a sensor at room temperature.eninfo:eu-repo/semantics/openAccessDFTPd-4 nanoclusterformaldehydeadsorptionsensorArticle10.3311/PPch.205226718393WOS:0009129106000012-s2.0-85147445830Q3Q3