Comprehensive review on single-atom catalysts in electrochemical hydrogen-evolution reaction: computational modelling and experimental investigation

Figures & data

Figure 1. Descriptors for hydrogen evolution on single-atom catalysts in nitrogen-doped graphene. Reproduced with permission from ref.[36] Copyright 2020, The American Chemical Society.

Figure 2. (a) 2D volcano plot, derived from DFT results on 55 Single Atom Catalysts (SACs) for the HER, assumes an H* intermediate. (b) 3D volcano plot considers both H* and HH (dihydrogen) intermediates. The colour scheme indicates activity levels, with red for high activity, blue for low activity, and instances of extremely low activity (log(i₀) < −10) depicted in black. Reproduced with permission from ref. [42] Copyright 2021, The American Chemical Society.

Figure 3. The surface stability diagram for a Rh atom on TiO₂(110) displays variations based on Δµ(H) and Δµ(O), representing H and O chemical potentials. Colours denote different configurations: blue, light blue, and green show regions where Rh preferentially substitutes a six-coordinated surface Ti with zero, one, or two O vacancies (Rh₁@TiO₂, Rh₁@TiO_2−x, Rh₁@TiO_2−2x). Orange and pink zones indicate preferences for the supported Rh structure (Rh₁/TiO_2−x and Rh1/TiO_2−2x), respectively. Reproduced with permission from ref. [56]. Copyright 2021, Springer Nature.

Figure 4. (a) Schematic illustration for the synthesis of Pt-GDY1and Pt-GDY2. Atomic-resolution HAADF-STEM images for Pt-GDY1 (b) and Pt-GDY2 (c). (d) HER polarisation curves for Pt-GDY1, Pt-GDY2. Reproduced with permission from ref.[66] Copyright 2018, Wiley. (e) Schematic illustration for the synthesis of Pt-SA/ML-WO₃. (f) HAADF-STEM image of Pt-SA/ML-WO₃. (g) HER polarisation curves for Pt-SA/ML-WO₃. Reproduced with permission from ref.[67] Copyright 2021, Wiley.

Figure 5. Schematic diagram representing reaction parameters affecting single atom catalysts in electrochemical Hydrogen Evolution Reaction.

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