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Theoretical Insights Into Dual-atom Catalysts for the Oxygen Reduction Reaction: the Crucial Role of Orbital Polarization by Wanjuan Zou; Ruihu Lu; Xiaolin Liu; Gaofan Xiao; Xiaobin Liao; Zhaoyang Wang; Yan Zhao is a Engineering article available to read on EtoBox.
What is Theoretical Insights Into Dual-atom Catalysts for the Oxygen Reduction Reaction: the Crucial Role of Orbital Polarization about?
Dual-atom catalysts (DACs) hold great potential for improving the catalytic activity towards the oxygen reduction reaction (ORR). However, the design of highly effective DACs is still limited by the understanding of ORR mechanisms on DACs due to their complex coordination environment and the electronic interplay of metal sites. Herein, we applied density functional theory (DFT) calculations to systematically investigate 42 types of DACs for the ORR, including homo-and hetero-nuclear DACs with two different coordination patterns, which are denoted as M 1 M 2 NC-i (i 1⁄4 3 or 4, where i stands for the number of coordinated nitrogen atoms of each metal atom). Among them, FeFeNC-4 exhibits the best catalytic activity with the lowest overpotential of 0.15 V. To further elucidate the synergistic effect of DACs, the electronic properties of bimetallic sites with different nitrogen-coordinated configurations were analyzed in terms of d orbital interactions and spin states. We found that the occupancy of d z 2derived molecular orbitals is the main origin of moderate spin polarization of dual-metal sites in FeFeNC-4. In addition, a key descriptor is defined by using the linear relationship b
Who reads Theoretical Insights Into Dual-atom Catalysts for the Oxygen Reduction Reaction: the Crucial Role of Orbital Polarization?
It is typically read by researchers, students, and practitioners in Engineering.
- Author
- Wanjuan Zou; Ruihu Lu; Xiaolin Liu; Gaofan Xiao; Xiaobin Liao; Zhaoyang Wang; Yan Zhao
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2022
- Language
- EN
- Field
- Engineering (Physical Sciences)