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January 1, 2025RSC AdvancesOpen Access

CO₂ adsorption and activation on AuO(CO₂)n−/+ (n = 1–3) clusters: a theoretical study

Wei Huang Wenhua Zhao Zhenru Guo Shihu Du Jincheng Tian Ruoying Zhang Haiyan Han Zhi Zhao Wei Pei Ruili Shi Hua Xie

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Key Points

The study finds charge- and size-dependency significantly influence CO2 binding in AuO(CO2)n clusters.
Density functional theory results reveal specific activation motifs crucial for understanding CO2 interactions.
This investigation employs a theoretical approach to deepen knowledge of cluster behavior in CO2 adsorption processes.
The findings suggest potential advancements in carbon capture technologies by optimizing gold oxide clusters.

Implication

Theoretical analysis reveals charge- and size-dependent CO2 activation in AuO(CO2)n clusters, indicating possible applications.

Abstract

First DFT elucidation of charge- and size-dependent CO 2 activation and binding motifs in AuO(CO 2 ) n +/− clusters.

Discussion

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Cite This Study

Huang et al. (2025) studied this question.

synapsesocial.com/papers/68de79715b556a9128e1b091 https://doi.org/10.1039/d5ra04472c

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