Work

CO 2 adsorption and activation on AuO(CO 2 ) n −/+ ( n = 1–3) clusters: a theoretical study

Year: 2025

Type: article

Abstract: with modest perturbation. The thermodynamics at 298 K show favorable first and second adsorption on anions and an unfavorable third step, consistent with site saturation. In cations the first step is favorable, the second weakly favorable, and the third slightly unfavorable. Natural population analysis (NPA) and Natural bond orbital (NBO) analyses indicate stronger charge acceptance and higher Au-O bond order in anions than in cations. These results identify charge state and saturation as the primary controls of bonding across this size range.

Source: RSC Advances

DOI: 10.1039/d5ra04472c

Authors: Wei Huang, Wenbao Zhao, Zonghui Guo, Shihu Du, Jincheng Tian, Ruoying Zhang, Haiyan Han, Zhi Zhao, Wei Pei, Ruili Shi, Hua Xie

Institutions: Hebei University of Engineering, Shandong University, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, State Key Laboratory of Molecular Reaction Dynamics, Yangzhou University

Language: English

Topic: CO2 Reduction Techniques and Catalysts

Subfield: Renewable Energy, Sustainability and the Environment

Field: Energy

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $1,042

Funders: National Natural Science Foundation of China, Natural Science Foundation of Hebei Province, Hebei Provincial Department of Bureau of Science and Technology

Awards: G1805621157, G3918013938, G5006254299, G514928785, G6841772772, 常温常压下选择离子迁移管SIMT新方法及其痕量VOCs检测研究, G8653131342, G8925960733

OpenAlex ID: W4414673662

FWCI: 0.279

Cites: 66

Cited by: 2

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