High-throughput computational search for high performance energy materials

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.
Related research projects/funds:
- NRF (한국연구재단) Grant No. 2020M3H7A1096388 (CtoX)
Subgroup members:
Stefan Ringe, 한승창
Seungchang Han, 김찬진
Chanjin Kim, 설호성
Hoseong Seol, 유수연
Suyeon Yoo, 김민재
Minjae Kim
Related publications:
- B. Jeong*† et al., CO Cryo-sorption as a Surface-sensitive Spectroscopic Probe of the Active Site Density of Single-atom Catalysts, Angew Chem Int Ed Engl 2025, , e202420673.
- S. Ji† et al., Nucleation-Controlled Doping of II–VI Semiconductor Nanocrystals Mediated by Magic-Sized Clusters, Small Sci. 2024, , 2400300.
- S. Kim† et al., Elucidating Solvatochromic Shifts in Two-Dimensional Photocatalysts by Solving the Bethe–Salpeter Equation Coupled with Implicit Solvation Method, J. Phys. Chem. Lett. 2024, 15, 4575-4580.
- S. Ringe* et al., The importance of a charge transfer descriptor for screening potential CO2 reduction electrocatalysts, Nat. Commun. 2023, 14, 2598.
- M. Park† et al., Heterogeneous Catalyst as a Functional Substrate Governing the Shape of Electrochemical Precipitates in Oxygen-Fueled Rechargeable Batteries, J. Am. Chem. Soc. 2023, 145, 15425-15434.
- B. Kim† et al., Trace-Level Cobalt Dopants Enhance CO2 Electroreduction and Ethylene Formation on Copper, ACS Energy Lett. 2023, 8, 3356–3364.
- S. Hong† et al., Tuning the C1/C2 Selectivity of Electrochemical CO2 Reduction on Cu-CeO2 Nanorods by Oxidation State Control, Adv. Mater. 2023, 35, 2208996.
- J.H. Yu† et al., Active and stable PtP2-based electrocatalysts solve the phosphate poisoning issue of high temperature fuel cells, J. Mater. Chem. A. 2023, 11, 6413-6427.
- S. J Shin† et al., A unifying mechanism for cation effect modulating C1 and C2 productions from CO2 electroreduction, Nat. Commun. 2022, 13, 5482.
- S. Kim et al., GW Quasiparticle Energies and Bandgaps of Two-Dimensional Materials Immersed in Water, J. Phys. Chem. Lett. 2022, 13, 7574 - 7582.
- E. B. Tetteh† et al., Strained Pt(221) Facet in a PtCo@Pt-Rich Catalyst Boosts Oxygen Reduction and Hydrogen Evolution Activity, ACS Appl. Mater. Interfaces 2022, 14, 25246 - 25256.
- H. Song et al., Tunable Product Selectivity in Electrochemical CO2 Reduction on Well-Mixed Ni-Cu Alloys, ACS Appl. Mater. Interfaces 2021, 13, 55272 - 55280.
- D. H. Kim† et al., Selective electrochemical reduction of nitric oxide to hydroxylamine by atomically dispersed iron catalyst, Nat. Commun. 2021, 12, 1 - 11.
- T. Ludwig et al., Atomistic Insight into Cation Effects on Binding Energies in Cu-Catalyzed Carbon Dioxide Reduction, J. Phys. Chem. C 2020, 124, 24765–24775.
- Y. J. Sa† et al., Thermal Transformation of Molecular Ni2+–N4 Sites for Enhanced CO2 Electroreduction Activity, ACS Catal. 2020, 10, 10920 - 10931.
- M. Lee† et al., Electric field mediated selectivity switching of electrochemical CO2 reduction from formate to CO on carbon supported Sn, ACS Energy Lett. 2020, 5, 2987 - 2994.
- C. Xia† et al., Confined local oxygen gas promotes electrochemical water oxidation to hydrogen peroxide, Nature Catalysis 2020, 1, 1 - 10.
- J. A. Gauthier et al., Unified Approach to Implicit and Explicit Solvent Simulations of Electrochemical Reaction Energetics, J. Chem. Theory Comput. 2019, 15, 6895 - 6906.
- J. A. Gauthier† et al., Practical Considerations for Continuum Models Applied to Surface Electrochemistry, Chemphyschem 2019, 20, 3074 - 3080.
- S. Ringe†* et al., Understanding cation effects in electrochemical CO2 reduction, Energy Environ. Sci. 2019, 12, 3001 - 3014.
- Y. Wu† et al., A Two-Dimensional MoS2 Catalysis Transistor by Solid-State Ion Gating Manipulation and Adjustment (SIGMA), Nano Lett. 2019, 19, 7293 - 7300.
- E. L. Clark† et al., Influence of Atomic Surface Structure on the Activity of Ag for the Electrochemical Reduction of CO2 to CO, ACS Catal. 2019, 9, 4006 - 4014.
- T. Ludwig et al., Solvent–Adsorbate Interactions and Adsorbate-Specific Solvent Structure in Carbon Dioxide Reduction on a Stepped Cu Surface, J. Phys. Chem. C 2019, 123, 5999 - 6009.
- J. A. Gauthier et al., Challenges in Modeling Electrochemical Reaction Energetics with Polarizable Continuum Models, ACS Catal. 2019, 9, 920 - 931.
- A. M. Patel et al., Theoretical Approaches to Describing the Oxygen Reduction Reaction Activity of Single-Atom Catalysts, J. Phys. Chem. C 2018, 122, 29307 - 29318.