High-throughput computational search for high performance energy materials

Trulli
Schematic depiction of the electrocatalyst screening approach. The figure shows an exemplary activity volcano plotted as a function of two descriptors which accurately depict the activity trends across different electrocatalysts (shown as dots).

The development of new materials for energy conversion and storage processes is significantly limited by the time it takes to synthesize new materials. Computational techniques can provide insights into a much wider range of materials in a short time-scale, but quantum chemical methods remain too slow to tackle the vast chemical material space. In this project, we are aiming therefore from detailed quantum chemical calculations and kinetic modeling to develop insights into descriptors that accurately depict catalytic activity and selectivity trends across materials. Such descriptors are planned to be learned by high-performance machine learning algorithms, so that they can be quickly estimated for a giant class of materials.

Apr 5, 2022

Related research projects/funds:
  • NRF-DFG matching fund, RS-2025-02317654
  • 중견창의연구 NRF research fund, RS-2025-23525637
  • Samsung Electronics collaboration fund

Subgroup members:
Stefan Ringe, 한승창
Seungchang Han, 김찬진
Chanjin Kim, 유수연
Suyeon Yoo, 김동원
Dongwon Kim

Related publications 30

  1. Roadmap on Advancements of the FHI-aims Software Package
    J. W. Abbott et al., Electron Struct 2026.
    DOI Cited by 1
  2. Peaks and pitfalls of electrocatalytic CO2 reduction descriptor models
    B. Kim et al., Nat. Catal. 2026, 9, 471-481.
    DOI Cited by 6
  3. Understanding Electrochemical CO2 Reduction Selectivity of Cu Binary Alloys from Electronic Structure Descriptors
    Y. Jung et al., J. Am. Chem. Soc. 2025, 147, 39796-39804.
    DOI Cited by 41
  4. Photocatalytic Hydrogen Production Using Semiconductor (CdSe)13 Clusters
    S. Lee et al., Nano Lett. 2025, 25, 7351-7360.
    DOI Cited by 18
  5. Atomistic simulations of heterogeneous electrocatalysis at the center of sustainable carbon feedstocks
    S. Ringe et al., Curr Opin Electrochem 2025, 51, 101671.
    DOI Cited by 2
  6. CO Cryo-sorption as a Surface-sensitive Spectroscopic Probe of the Active Site Density of Single-atom Catalysts
    B. Jeong et al., Angew Chem Int Ed Engl 2025, 64, e202420673.
    DOI Cited by 5
  7. Nucleation-Controlled Doping of II–VI Semiconductor Nanocrystals Mediated by Magic-Sized Clusters
    S. Ji et al., Small Sci. 2024, 5, 2400300.
    DOI Cited by 5
  8. Elucidating Solvatochromic Shifts in Two-Dimensional Photocatalysts by Solving the Bethe–Salpeter Equation Coupled with Implicit Solvation Method
    S. Kim et al., J. Phys. Chem. Lett. 2024, 15, 4575-4580.
    DOI Cited by 5
  9. Heterogeneous Catalyst as a Functional Substrate Governing the Shape of Electrochemical Precipitates in Oxygen-Fueled Rechargeable Batteries
    M. Park et al., J. Am. Chem. Soc. 2023, 145, 15425-15434.
    DOI Cited by 11
  10. Trace-Level Cobalt Dopants Enhance CO2 Electroreduction and Ethylene Formation on Copper
    B. Kim et al., ACS Energy Lett. 2023, 8, 3356–3364.
    DOI Cited by 81 COVER
  11. The importance of a charge transfer descriptor for screening potential CO2 reduction electrocatalysts
    S. Ringe, Nat. Commun. 2023, 14, 2598.
    DOI Cited by 114
  12. Tuning the C1/C2 Selectivity of Electrochemical CO2 Reduction on Cu-CeO2 Nanorods by Oxidation State Control
    S. Hong et al., Adv. Mater. 2023, 35, 2208996.
    DOI Cited by 86 COVER
  13. Active and stable PtP2-based electrocatalysts solve the phosphate poisoning issue of high temperature fuel cells
    J.H. Yu et al., J. Mater. Chem. A. 2023, 11, 6413-6427.
    DOI Cited by 21
  14. A unifying mechanism for cation effect modulating C1 and C2 productions from CO2 electroreduction
    S. J Shin et al., Nat. Commun. 2022, 13, 5482.
    DOI Cited by 232
  15. GW Quasiparticle Energies and Bandgaps of Two-Dimensional Materials Immersed in Water
    S. Kim et al., J. Phys. Chem. Lett. 2022, 13, 7574 - 7582.
    DOI Cited by 9
  16. Strained Pt(221) Facet in a PtCo@Pt-Rich Catalyst Boosts Oxygen Reduction and Hydrogen Evolution Activity
    E. B. Tetteh et al., ACS Appl. Mater. Interfaces 2022, 14, 25246 - 25256.
    DOI Cited by 68
  17. Tunable Product Selectivity in Electrochemical CO2 Reduction on Well-Mixed Ni-Cu Alloys
    H. Song et al., ACS Appl. Mater. Interfaces 2021, 13, 55272 - 55280.
    DOI Cited by 42
  18. Selective electrochemical reduction of nitric oxide to hydroxylamine by atomically dispersed iron catalyst
    D. H. Kim et al., Nat. Commun. 2021, 12, 1 - 11.
    DOI Cited by 246
  19. Atomistic Insight into Cation Effects on Binding Energies in Cu-Catalyzed Carbon Dioxide Reduction
    T. Ludwig et al., J. Phys. Chem. C 2020, 124, 24765–24775.
    DOI Cited by 41
  20. Thermal Transformation of Molecular Ni2+–N4 Sites for Enhanced CO2 Electroreduction Activity
    Y. J. Sa et al., ACS Catal. 2020, 10, 10920 - 10931.
    DOI Cited by 130
  21. Electric field mediated selectivity switching of electrochemical CO2 reduction from formate to CO on carbon supported Sn
    M. Lee et al., ACS Energy Lett. 2020, 5, 2987 - 2994.
    DOI Cited by 59 COVER
  22. Confined local oxygen gas promotes electrochemical water oxidation to hydrogen peroxide
    C. Xia et al., Nat. Catal. 2020, 1, 1 - 10.
    DOI Cited by 491
  23. Unified Approach to Implicit and Explicit Solvent Simulations of Electrochemical Reaction Energetics
    J. A. Gauthier et al., J. Chem. Theory Comput. 2019, 15, 6895 - 6906.
    DOI Cited by 169
  24. Practical Considerations for Continuum Models Applied to Surface Electrochemistry
    J. A. Gauthier et al., Chemphyschem 2019, 20, 3074 - 3080.
    DOI Cited by 80
  25. Understanding cation effects in electrochemical CO2 reduction
    S. Ringe et al., Energy Environ. Sci. 2019, 12, 3001 - 3014.
    DOI Cited by 874 HIGHLIGHT HOT COVER
  26. A Two-Dimensional MoS2 Catalysis Transistor by Solid-State Ion Gating Manipulation and Adjustment (SIGMA)
    Y. Wu et al., Nano Lett. 2019, 19, 7293 - 7300.
    DOI Cited by 56
  27. Influence of Atomic Surface Structure on the Activity of Ag for the Electrochemical Reduction of CO2 to CO
    E. L. Clark et al., ACS Catal. 2019, 9, 4006 - 4014.
    DOI Cited by 196
  28. Solvent–Adsorbate Interactions and Adsorbate-Specific Solvent Structure in Carbon Dioxide Reduction on a Stepped Cu Surface
    T. Ludwig et al., J. Phys. Chem. C 2019, 123, 5999 - 6009.
    DOI Cited by 97
  29. Challenges in Modeling Electrochemical Reaction Energetics with Polarizable Continuum Models
    J. A. Gauthier et al., ACS Catal. 2019, 9, 920 - 931.
    DOI Cited by 277
  30. Theoretical Approaches to Describing the Oxygen Reduction Reaction Activity of Single-Atom Catalysts
    A. M. Patel et al., J. Phys. Chem. C 2018, 122, 29307 - 29318.
    DOI Cited by 117