Insights into the couple-decouple spin state shifting of graphdiyne-supported d8 state Fe dual-atom catalysts

doi:10.1016/S1872-2067(25)64691-2

Abstract

Abstract:

Dual-atom catalysts (DACs), a natural extension of single-atom catalysts (SACs), have emerged as a prominent focal point in the field of heterogeneous catalysis, particularly in the context of chemical and energy conversion processes. Despite the fact that the catalytic activity of DACs is significantly modulated by the electronic structure of the catalyst, understanding how electron spin states are affected by variations in topology and geometric structure remains challenging and relatively unexplored. Herein, we propose the rational design of stable DACs composed of two iron atoms anchored on pristine graphdiyne (GDY), Fe₂-GDYn. A comprehensive and systematic investigation was carried out to elucidate the electronic configuration and spin states involved in the deliberate convergence towards the magnetic ground state, with the aim of uncovering the structure-spin relationship. Through an in-depth analysis of spin populations, electronic localization/delocalization, and the chemical bonding characteristics of the central metal atoms and the GDY skeleton, it was revealed that the spin coupling between the two iron atoms is preponderantly dictated by adjacent short-range Fe-Fe interactions. Conversely, spin decoupling can be attributed to the long-range π-bond component within the linkage. Moreover, geometric and chemical bonding asymmetries were found to induce orbital and spin splitting in iron atoms possessing an electronic configuration of d⁸. These findings provide important insights into the relationship between topology and spin, thereby presenting novel strategies for the rational design of spin-manipulated DACs.

Key words: Dual-atom catalysts, Graphdiyne, Rational design, Electronic structure, Spin state

Xiaohui Zhu, Haoran Xing, Guangyu He, Hai Xiao, Yinjuan Chen, Jun Li. Insights into the couple-decouple spin state shifting of graphdiyne-supported d⁸ state Fe dual-atom catalysts[J]. Chinese Journal of Catalysis, 2025, 74: 411-424.

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URL: https://www.cjcatal.com/EN/10.1016/S1872-2067(25)64691-2

https://www.cjcatal.com/EN/Y2025/V74/I7/411

Figures/Tables 7

Fig. 1. Schematic diagram illustrating the topological features and design conventions for Fe DACs based on GDY. (a) Identification of possible loading sites for the second iron atom in a 2 × 2 × 1 supercell of GDY, with respect to the first iron (FeI) (denoted by red quadrilateral stars; the two encircled stars signify a different type of Fe DAC without FeI). (b) Naming conventions for the two iron atoms and their adjacent carbon atoms.

Fig. 2. Top and side view of the optimized Fe2-GDYn (EB of each structure is indicated in parentheses, and the red line marks the Fe-Fe distance as the crow files).

Fig. 3. Spin density population diagrams of Fe2-GDY0 (a), Fe2-GDY3 (b), Fe2-GDY8 (c) and Fe2-GDY10 (d) with an isosurface value of 0.006 eV: where purple and blue regions denote spin-up and spin-down states, respectively. The spin population of the dual metal atoms is indicated by red numerical values, whereas the values for the carbon atoms adjacent to the iron atoms range from ?0.05 to 0.05. (e) Illustration of relationship for vertical height difference (denoted as d⊥) between the two iron sites from GDY base level and the spin populations of each iron atoms as well as the total system (with the large red box region being an enlarged view of the content within the small red box).

Fig. 4. Descriptor of the shortest responsive bond between two iron atoms: (a) Schematic diagram illustrating the defined Nσ, Nσ+π, and Nσ+2π descriptors in the representative configurations Fe2-GDY0, Fe2-GDY1 and Fe2-GDY8. The corresponding relationships of Nσ, Nσ+π, and Nσ+2π, and the π-bond component to the absolute total energy difference |ΔE| are show in (b)-(e), respectively.

Fig. 5. Representative ELF sections of Fe2-GDY0 (a), Fe2-GDY1 (b), Fe2-GDY8 (c), and Fe2-GDY12 (d) arranged from the GDY reference plane at a height of 0.00 ? to the plane along the z-axis at a height of 1.80 ?.

Fig. 6. Spin splitting and chemical bonding analysis: (a) Schematic d orbital splitting diagram for 4-coordinated tetragonal, Fe2-GDYn, and square planar complexes. And representative PDOS and COHP of Fe2-GDY0 (b), Fe2-GDY1 (c), Fe2-GDY3 (d), and Fe2-GDY4 (e) for each iron atom.

Fig. 7. The single-site ORR reaction pathway diagram of Fe2-GDY1 (a), Fe2-GDY4 (b), Fe2-GDY0 (c) and Fe2-GDY3 (d).

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Insights into the couple-decouple spin state shifting of graphdiyne-supported d⁸ state Fe dual-atom catalysts

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