Argon Adsorption on Cationic Gold Clusters Aun+ (n ≤ 20)

Ferrari, Piero; Janssens, Ewald

doi:10.3390/molecules26134082

Cited by 3 publications

(3 citation statements)

References 40 publications

(52 reference statements)

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“…Our computational work remains consistent with previous work [56]. F 5O2 + , the lowest-lying structures can be interpreted as the lowest-lying cationic pu cluster adsorbed an O2 [71][72][73]. The adsorption energies of O2 clearly show that, w exception of AuO2 + (Ea: 0.50 eV), the adsorption interaction here is relatively low, w consistent with the results of Ding et al [70].…”

Section: Geometric Structures Of Ausupporting

confidence: 91%

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Adsorption of O2 on the Preferred -O-Au Sites of Small Gold Oxide Clusters: Charge-dependent Interaction and Activation

Huang,

Liu,

Xing

2024

Molecules

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Decades of research have illuminated the significant roles of gold/gold oxide clusters in small molecule catalytic oxidation. However, many fundamental questions, such as the actual sites to adsorb and activate O2 and the impact of charge, remain unanswered. Here, we have utilized an improved genetic algorithm program coupled with the DFT method to systematically search for the structures of Au1–5Ox−/+/0 (x = 1–4) and calculated binding interactions between Au1–5Ox−/+/0 (x = 1–2) and O2, aiming to determine the active sites and to elucidate the impact of different charge states in gold oxide systems. The results revealed that the reactivity of all three kinds of small gold oxide clusters toward O2 is strongly site-dependent, with clusters featuring an -O-Au site exhibiting a preference for adsorption. The charges on small gold oxide clusters significantly impact the interaction strength and the activation degree of adsorbed O2: in the case of anionic cluster, the interaction between O2 and the -O-Au sites leads to a chemical reaction involving electron transfer, thereby significantly activating O2; in neutral and cationic clusters, the adsorption of O2 on their -O-Au sites can be viewed as an electrostatic interaction. Pointedly, for cationic clusters, the highly concentrated positive charge on the Au atom of the -O-Au sites can strongly adsorb but hardly activate the adsorbed O2. These results have certain reference points for understanding the gold oxide interfaces and the improved catalytic oxidation performance of gold-based systems in the presence of atomic oxygen species.

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Section: Geometric Structures Of Ausupporting

confidence: 91%

“…Our computational work remains consistent with previous work [56]. For Au 1-5 O 2 + , the lowest-lying structures can be interpreted as the lowest-lying cationic pure gold cluster adsorbed an O 2 [71][72][73]. The adsorption energies of O 2 clearly show that, with the exception of AuO 2…”

Section: Geometric Structures Of Ausupporting

confidence: 90%