Small gas adsorption on metal clusters on trimer form of graphyne: First-principles density functional theory study
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Dosyalar
Tarih
2025
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Graphyne has been a popular two-dimensional surface since its synthesis. Many studies have been contributed to the material science literature with graphyne due to its carbon-based nature, lightweight properties, and excellent properties. This research represents a first-principles study of the adsorption of small gas molecules (CO, NH3, SO2, NO, and NO2) on transition metal clusters (TM = Cu and Co) doped on graphyne. The cluster is designed with three metal atoms on a trimer form of graphyne. These two surfaces are formed with high stability with the binding energy of -3.91eV and -2.47eV. The geometric, magnetic, and electronic behaviors of the adsorptions are considered. ICHOP values are tested to demonstrate a deep understanding of bond strength. Although one configuration of CO molecule from the oxygen site physically interacts with the 3Co/GY surface, other molecules and CO from the carbon site attract with chemical interactions on both surfaces. All adsorptions have significant electron exchanges except the configuration of CO from the oxygen site and NH3 on Co-doped graphyne. Unlike other molecules, only NH3 molecules are electron donors. It is encouraging that 3Co/GY sensor might be able to detect NH3 at high temperatures.
Açıklama
Anahtar Kelimeler
Gas Adsorptions, Gas Sensor, Graphyne
Kaynak
Physica B: Condensed Matter
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
699
