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Updated: Sep 9, 2025
Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
Correlating Metal Spin Electron with CO Adsorption in Single-Atom Catalysts: A Theoretical Investigation
Juanjuan Wang1, Han Zhang1, Xia-Guang Zhang1
1Key Laboratory of Green Chemical Media and Reactions, Ministry of Education, Collaborative Innovation Center of Henan Province for Green Manufacturing of Fine Chemicals, School of Chemistry and Chemical Engineering, Henan Normal University, Xinxiang, 453007, China.
Abstract:
Electron spin at metal sites plays a critical role in surface/interface reaction activity. Herein, a series of metal (Fe, Co, Ni, Pd, Pt, Cu, Ag, and Au) single-atom catalysts as activity center and CO as a probe molecule, to systematically investigate the role of spin electrons by calculations of structure stability, orbital energy level, and electron transfer. Fe and Pt single-atom structures are most stable in low-spin states, while others are stable in high-spin states. The bond energy of CO influenced by spin state demonstrates the same trend, and the splitting degree of d-σ interaction determines the strength of bond energy. Furthermore, it is found that there is a quasi-linear relationship between frequency shift and bond length of adsorbed CO. This work offers an example of how spin electrons influence orbital interaction of molecular adsorption and helps to understand the role of electron spin at metal sites in reaction.
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