Theory-guided electrocatalyst engineering: From mechanism analysis to structural design

doi:10.1016/S1872-2067(22)64103-2

Abstract

Abstract:

The exploitation of competent electrocatalysts is a key issue of the broad application of many promising electrochemical processes, including the hydrogen evolution reaction (HER), the oxygen evolution reaction (OER), the oxygen reduction reaction (ORR), the CO₂ reduction reaction (CO₂RR) and the nitrogen reduction reaction (NRR). The traditional searches for good electrocatalysts rely on the trial-and-error approaches, which are typically tedious and inefficient. In the past decades, some fundamental principles, activity descriptors and catalytic mechanisms have been established to accelerate the discovery of advanced electrocatalysts. Hence, it is time to summarize these theory-related research advances that unravel the structure-performance relationships and enables predictive ability in electrocatalysis studies. In this review, we summarize some basic aspects of catalytic theories that are commonly used in the design of electrocatalysts (e.g., Sabatier principle, d-band theory, adsorption-energy scaling relation, activity descriptors) and their relevance. Then, we briefly introduced the fundamental mechanisms and central challenges of HER, OER, ORR, CO₂RR and NRR electrocatalysts, and highlight the theory-based efforts used to address the challenges facing these electrocatalysis processes. Finally, we propose the key challenges and opportunities of theory-driven electrocatalysis on their future.

Key words: Electrocatalysis, d-band theory, Scaling relation, Sabatier principle, Descriptor

Mingcheng Zhang, Kexin Zhang, Xuan Ai, Xiao Liang, Qi Zhang, Hui Chen, Xiaoxin Zou. Theory-guided electrocatalyst engineering: From mechanism analysis to structural design[J]. Chinese Journal of Catalysis, 2022, 43(12): 2987-3018.

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URL: https://www.cjcatal.com/EN/10.1016/S1872-2067(22)64103-2

https://www.cjcatal.com/EN/Y2022/V43/I12/2987

Figures/Tables 23

Fig. 1. (a) Schematic illustration of the Sabatier principle from qualitative to quantitative analysis. (b) BEP plot presenting the linear relationship between the activation and reaction energies. (c) Scaling relationship between different intermediates.

Fig. 2. Schematic illustration of the hierarchical relation among electronic structure, surface properties and catalytic properties.

Fig. 3. (a) Schematic diagram of the chemical bond formation between the s/d states of a transition-metal surface and an adsorbate valence state. The influences of strain effect (b) and ligand effect (c) on the d-band center of catalyst.

Fig. 4. Schematic diagram of main descriptors used to reflect catalytic activity.

Fig. 5. (a) HER mechanism in acidic (orange route) and alkaline (green route) conditions. (b) Volcano plot reflecting the dependence of HER catalytic activity on M-H bond strength. Reprinted with permission from Ref. [58]. Copyright 2011, Wiley-VCH. (c) Volcano plot reflecting the dependence of HER catalytic activity on ΔGH*. (c) Reprinted with permission from Ref. [59]. Copyright 2005, IOP Publishing. (d) ΔGH* values of some catalysts for HER. Reprinted with permission from Ref. [61]. Copyright 2005, American Chemical Society.

Fig. 6. (a) A volcano plot showing the exchange current densities as a function of ΔGH* values for different materials. (b) Schematic diagram of B-induced weakening of hydrogen adsorption. (c) ΔGH* of fifteen Transition metal borides and Pt. (a-c) Reprinted with permission from Ref. [77]. Copyright 2020, Wiley-VCH. (d) The linear relationship between ΔGH* and d-band center of MB2, Pt, and Ru. (e) ΔGH* for the different sites of RuB2 surface as a function of hydrogen coverage. (f) Polarization curves for the RuB2 and 20 wt% Pt/C in 1 mol/L KOH solution. (d-f) Reprinted with permission from Ref. [78]. Copyright 2019, Wiley-VCH. (g) Octahedral and tetrahedral sites in hcp Pd lattice. (h) Pd-B alloy with different boron concentration corresponds to the d-band center and ΔGH*. (g,h) Reprinted with permission from Ref. [80]. Copyright 2021, Elsevier.

Fig. 7. (a) High-throughput calculation results of |ΔGH*| for 256 metals and surface alloys. Reprinted with permission from Ref. [85]. Copyright 2006, Spring Nature. (b) Configuration and ΔGH* values of the most stable hydrogen adsorption sites on 115 silicide surfaces. Reprinted with permission from Ref. [87]. Copyright 2022, Wiley-VCH.

Fig. 8. (a) OER mechanism under acidic (orange) and alkaline (green) conditions. (b) Free-energy diagram at U = 0, U = 1.23, and U = 1.60 V. (b) Reprinted with permission from Ref. [94]. Copyright 2007, Elsevier. (c) The relationship of adsorption energies (ΔE) between HOO* and HO* intermediates of various metal oxides. (d) The volcano plot for OER between activity (negative values of theoretical over-potential) and ΔGO*-ΔGHO* for several metal oxides. (c,d) Reprinted with permission from Ref. [97]. Copyright 2011, Wiley-VCH.

Fig. 9. (a) Diagram of OH adsorption energies as a function of compositions. Reprinted with permission from Ref. [108]. Copyright 2016, American Association for the Advancement of Science. (b) Schematic depiction of the spatial arrangement of oxygen ligands with respect to the five d-orbitals in metal-oxygen octahedron and tetrahedron, as well as energy level splitting and degeneracy in the crystal field. Reprinted with permission from Ref. [109]. Copyright 2017, Wiley-VCH. (c) The relationship between OER activity and transition metal eg electron number for various perovskite oxides. Reprinted with permission from Ref. [48]. Copyright 2011, American Association for the Advancement of Science. (d) Change of OER activity versus oxygen p-band center for several perovskite oxides. Reprinted with permission from Ref. [115]. Copyright 2013, Springer Nature.

Fig. 10. Schematic illustration (a) and 2D image (b) of OER pathway through dynamic tridimensional adsorption of the intermediates at the NiO/LDH intersection. (c) 2D image of OER pathway through a traditional single site adsorption on planar surface. The yellow and green balls represent oxygen and hydrogen atoms, respectively. (a-c) Reprinted with permission from Ref. [121]. Copyright 2020, Wiley-VCH. Structure model of Ru/MnO2 (d) and Schematic illustration (e) of the OPM. (d,e) Reprinted with permission from Ref. [123]. Copyright 2021, Springer Nature.

Fig. 11. (a) Schematic depiction of ORR mechanism. (b) The volcano plot for OER between activity and oxygen binding energy (ΔEo) of various pure metals. Reprinted with permission from Ref. [131]. Copyright 2004, American Chemical Society. (c) Scaling relationships for the Gibbs free energy of *OOH and *O of several metals using *OH as a descriptor. Reprinted with permission from Ref. [134]. Copyright 2018, American Chemical Society.

Fig. 12. (a) The volcano plot for ORR between activity and O2 binding energies on different molecular MN4 catalysts adsorbed on ordinary pyrolytic graphite (OPG). Reprinted with permission from Ref. [145]. Copyright 2016, Wiley-VCH. (b) The relationship between the d-band centers and the experimental and calculated oxygen adsorption energies of a series of transition metals. Reprinted with permission from Ref. [148]. Copyright 2000, Elsevier. (c) Coordination-activity plot for the two limiting steps on extended surfaces and NPs, and the light view of six-atom and five-atom cavities on Pt(111). Reprinted with permission from Ref. [52]. Copyright 2015, American Association for the Advancement of Science.

Fig. 13. (a) Strategies for breaking the scaling relationships. Reprinted with permission from Ref. [153]. Copyright 2016, Springer Nature. (b) Schematic illustration of dual-site cascade mechanism on SnOx/Pt-Cu-Ni. Reprinted with permission from Ref. [155]. Copyright 2019, American Chemical Society. (c) The catalytic cycle for ORR at the TM site, including a hydrogen acceptor/donor site A nearby the TM site. Reprinted with permission from Ref. [156]. Copyright 2016, Elsevier.

Fig. 14. (a) Schematic diagram of CO2RR mechanism. (b) Adsorption energy of *CO and *H intermediates on a series of metal surfaces. Reprinted with permission from Ref. [162]. Copyright 2017, Wiley-VCH. (c) The limiting potential corresponding to each process in CO2RR varies with the adsorption energy of CO. Reprinted with permission from Ref. [166]. Copyright 2012, American Chemical Society. (d) Kinetic volcanic diagram representing reactivity based on CO binding energy. Reprinted with permission from Ref. [167]. Copyright 2017, Nature Research.

Fig. 15. (a) Volcanic maps of pure metals and surfaces with different ions and coverages. (b) Correlation between d-band centers and binding energies of reaction intermediates up. (a,b) Reprinted with permission from Ref. [172]. Copyright 2020, American Chemical Society. (c) PDOS of Sn and Ti atoms on different models. (d) The Faraday efficiency of Sn0.3Ti0.7O2 electrode at different potentials. (c,d) Reprinted with permission from Ref. [174]. Copyright 2020, Wiley-VCH.

Fig. 16. (a) Two-dimensional volcanic diagram of CO activation energy and CO binding energy function. (b) Rotation energy for CO on a series of surfaces. (c) The competition between HER and CO2RR. Reprinted with permission from Ref. [181]. Copyright 2012, American Chemical Society.

Fig. 17. (a) Activity two-dimensional volcano diagram for CO2RR by the ΔECO versus ΔEH. (b) Selectivity two-dimensional volcano for CO2RR by the ΔECO versus ΔEH. Visual representation of similar adsorption sites based on DFT calculation (c) and representative coordination sites (d). Reprinted with permission from Ref. [182]. Copyright 2020, Spring Nature.

Fig. 18. The active sites of AuNPs surface were screened based on α-value. The top 300 active sites were divided into 7 groups according to their structure. Reprinted with permission from Ref. [183]. Copyright 2019, American Chemical Society.

Fig. 19. (a) Schematic illustrations of NRR via the dissociative pathway, the associative pathway and MvK pathway. (b) NRR free energy diagram with different applied potentials on the flat Ru(0001) surface via the associative pathway. (c) Volcano-shaped relationship between the limiting potential (U) and the adsorption energy of *N (ΔE*N) for some transition metal surface. (b,c) Reprinted with permission from Ref. [198]. Copyright 2012, Royal Society of Chemistry.

Fig. 20. (a) Relationship between the -ΔG of each proton-coupled electron transfer step and the adsorption energy of *N (ΔE*N) for single-atom catalysts supported on nitrogen-doped carbons. (b) Relationship between the -ΔG of each hydrogenation step and the adsorption free energy of *N (G*N) for M3M′B (001) surfaces. Reprinted with permission from Ref. [209]. Copyright 2022, American Chemical Society. (c) Relationship between the limiting potential and the adsorption energy of *N2H for two-dimensional biatom catalysts. Reprinted with permission from Ref. [212]. Copyright 2020, American Chemical Society. (d) Relationship between the integrated COHP (ICOHP) value and the adsorption energy of nitrogen adatom for single-atom catalysts supported on nitrogen-doped carbons. (a,d) Reprinted with permission from Ref. [204]. Copyright 2019, American Chemical Society.

Fig. 21. (a) The two-dimensional volcano plot of limiting potentials for NRR as a function of the ΔG values of the first hydrogenation of N2 to *N2H and the formation of NH3 from *NH2 on the different metal surfaces. (b) The limiting-potential of HER (blue) and NRR (black) as a function of the adsorption energy of *N on the metal (221) surface. (a,b) Reprinted with permission from Ref. [216]. Copyright 2015, Wiley-VCH. (c) NRR free energy diagram with different applied potentials on the VN(001) surfaces with rocksalt structure via MvK pathway. Reprinted with permission from Ref. [219]. Copyright 2015, Elsevier Ltd. (d) Schematic illustration of the determination the initial and steady-state active sites of V14N via the quantitative 14N/15N-exchange experiments. Reprinted with permission from Ref. [225]. Copyright 2019, Wiley-VCH.

Fig. 22. (a) Schematic illustrations of the two-step screening strategy of nitrogen-doped graphene-supported single atom catalysts for NRR. (b) The screening results of the first step based on the adsorption energy of N2 and the ΔG of the first hydrogenation of N2. (a,b) Reprinted with permission from Ref. [230]. Copyright 2019, Elsevier Ltd. (c) Schematic illustrations of artificial neural network model (machine learning framework) used in the accelerated discovery of NRR catalysts. (c) Reprinted with permission from Ref. [232]. Copyright 2020, Royal Society of Chemistry.

Fig. 23. The research outlook for theory-guided electrocatalysis.

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