Observation of the interaction between Au− and CO2 in Au(CO2)<i>n</i>− anions: Physisorption as the dominant mechanism
Abstract
In this study, we investigated the structure and bonding of Au(CO2)n− (n = 2, 3) using photoelectron spectroscopy analysis, quantum chemical calculations, and weak interaction analysis. Quantum chemical calculations revealed that the geometries of the physisorbed structures closely aligned with experimental data, suggesting that these configurations were the most stable under the experimental conditions. Conversely, while chemisorbed structures exhibit stronger interactions and considerable CO2 activation, they show less agreement with the observed spectroscopic data. Using the interaction region indicator method, our weak interaction analysis confirmed that van der Waals forces were the dominant interaction in the physisorbed structures. Our experimental results indicate that these physically adsorbed structures are more stable under the conditions of this study. These findings shed light on the interaction mechanisms of Au(CO2)n− (n = 2, 3) at the molecular level and provide new insights into the potential for transition metals to catalytically activate CO2.
Article Details
Journal Info
The Journal of Chemical Physics
American Institute of Physics
Authors (11)
Zonghui Guo
School of Mathematics and Physics Science and Engineering, Hebei Computational Optical Imaging and Photoelectric Detection Technology Innovation Center, Hebei International Joint Research Center for Computational Optical Imaging and Intelligent Sensing, Hebei University of Engineering 1 , Handan 056038,
Shihu Du
School of Chemistry and Chemical Engineering, Shandong University 2 , Jinan 250100,
Wei Huang
Wenbao Zhao
Haiyan Han
School of Mathematics and Physics Science and Engineering, Hebei Computational Optical Imaging and Photoelectric Detection Technology Innovation Center, Hebei International Joint Research Center for Computational Optical Imaging and Intelligent Sensing, Hebei University of Engineering 1 , Handan 056038,
Zhi Zhao
Yongliang Yan
Zhihui Fan
School of Mathematics and Physics Science and Engineering, Hebei Computational Optical Imaging and Photoelectric Detection Technology Innovation Center, Hebei International Joint Research Center for Computational Optical Imaging and Intelligent Sensing, Hebei University of Engineering 1 , Handan 056038,
Ruili Shi
School of Mathematics and Physics Science and Engineering, Hebei Computational Optical Imaging and Photoelectric Detection Technology Innovation Center, Hebei International Joint Research Center for Computational Optical Imaging and Intelligent Sensing, Hebei University of Engineering 1 , Handan 056038,
Hua Xie
State Key Laboratory of Chemical Reaction Dynamics
Ling Jiang
Optogenetics & Synthetic Biology Interdisciplinary Research Center, Shanghai Frontiers Science Center of Optogenetic Techniques for Cell Metabolism, School of Pharmacy, East China University of Science and Technology, 130 Mei Long Road, Shanghai 200237, China