Formaldehyde Adsorption and Sensing: A Density Functional Theory Study on Pd4 Nanocluster Decorated CNT Structure
Küçük Resim Yok
Tarih
2023
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Budapest Univ Technology Economics
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
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 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.
Açıklama
Anahtar Kelimeler
DFT, Pd-4 nanocluster, formaldehyde, adsorption, sensor
Kaynak
Periodica Polytechnica-Chemical Engineering
WoS Q Değeri
Q3
Scopus Q Değeri
Q3
Cilt
67
Sayı
1
