Bio

My current research focuses on the design of catalytic materials. I have studied atomistic phenomena on catalytic surfaces to develop materials with improved catalytic capability under the philosophy of rational design. To achieve this goal, I use computational approaches, e.g., first-principles calculations and artificial intelligence (AI). Applications include heterogeneous catalysis for exhaust emission control, hydrogen production, and utilization of emission gas to realize carbon neutralization.

Professional Education

  • M.S., Korea Advanced Institute of Science and Technology (KAIST), Energy, Environment, Water and Sustainability (2018)
  • Ph.D., Pohang University of Science and Technology (POSTECH), Chemical Engineering (2023)

Stanford Advisors

Contact

  • Academic
    djayshin@stanford.edu
    University - Scholar Department: SLAC National Accelerator Laboratory Position: Postdoctoral Scholar

Additional Info

All Publications

  • Highly Durable Rh Single Atom Catalyst Modulated by Surface Defects on Fe-Ce Oxide Solid Solution. Angewandte Chemie (International ed. in English) Kim, G., Choung, S., Hwang, J. E., Choi, Y., Kim, S., Shin, D., Han, J. W., Lee, H. 2025; 64 (10): e202421218

    Abstract

    Forming defect sites on catalyst supports and immobilizing precious metal atoms at these sites offers an efficient approach for preparing single-atom catalysts. In this study, we employed an Fe-Ce oxide solid solution (FC), which has surface oxygen that reduces more readily than that of ceria, to anchor Rh single atoms (Rh1). When utilized in the selective catalytic reduction of NO with CO (CO-SCR), Rh1/FC reduced at 500 °C-characterized by less oxidic Rh state induced by an oxygen-deficient coordination-exhibited superior activity and durability compared to Rh1/ceria and Rh1/FC reduced at 300 °C. This Rh single-atom structure was sustained after 100 hours of CO-SCR at 400 °C. Reaction intermediates formed on the catalyst surface were analyzed using in situ diffuse reflectance Fourier transform infrared spectroscopy (DRIFTS) under NO and CO flow conditions. Additionally, the catalyst structure and the CO-SCR reaction mechanism were investigated using density functional theory (DFT). While Rh atoms located near surface Fe sites were found to be thermodynamically most stable, both NO and CO preferentially adsorbed on Rh sites. Fe plays a role in stabilizing Rh sites and facilitating oxygen transfer. This work provides valuable insights into the design of highly active and durable single-atom catalysts.

    View details for DOI 10.1002/anie.202421218

    View details for PubMedID 39777837

  • Unmatched Redox Activity of the Palladium-Doped Indium Oxide Oxygen Carrier for Low-Temperature CO2 Splitting. ACS nano Park, S., Oh, D., Jang, M. G., Seo, H., Kim, U., Ahn, J., Choi, Y., Shin, D., Han, J. W., Jung, W., Kim, I. D. 2024; 18 (37): 25577-25590

    Abstract

    The chemical conversion of CO2 into value-added products is the key technology to realize a carbon-neutral society. One representative example of such conversion is the reverse water-gas shift reaction, which produces CO from CO2. However, the activity is insufficient at ambient pressure and lower temperatures (<600 °C), making it a highly energy-intensive and impractical process. Herein, we report indium oxide nanofibers modified with palladium catalysts that exhibit significantly potent redox activities toward the reduction of CO2 splitting via chemical looping. In particular, we uncover that the doped palladium cations are selectively reduced and precipitated onto the host oxide surface as metallic nanoparticles. These catalytic gems formed operando make In2O3 lattice oxygen more redox-active in H2 and CO2 environments. As a result, the composite nanofiber catalysts demonstrate the reverse water-gas shift reaction via chemical looping at record-low temperatures (≤350 °C), while also imparting high activities (CO2 conversion: 45%). Altogether, our findings expand the viability of CO2 splitting at lower temperatures and provide design principles for indium oxide-based catalysts for CO2 conversion.

    View details for DOI 10.1021/acsnano.4c06244

    View details for PubMedID 39189916

  • Atomically dispersed Rh catalysts formed on defective CeO 2 surfaces with hydroformylation activity CHEMICAL ENGINEERING JOURNAL Lee, H., Shin, D., Oh, D., Jeong, B., Kim, K., Hur, C., Han, J., An, K. 2024; 496

    View details for DOI 10.1016/j.cej.2024.153758

    View details for Web of Science ID 001268395300001

  • Accelerated Structural Optimization for the Supported Metal System Based on Hybrid Approach Combining Bayesian Optimization with Local Search. Journal of chemical theory and computation Bae, S., Shin, D., Kim, H., Han, J. W., Lee, J. M. 2024; 20 (5): 2284-2296

    Abstract

    Numerous systematic methods have been developed to search for the global minimum of the potential energy surface, which corresponds to the optimal atomic structure. However, the majority of them still demand a substantial computing load due to the relaxation process that is embedded as an inner step inside the algorithm. Here, we propose a hybrid approach that combines Bayesian optimization (BO) and a local search that circumvents the relaxation step and efficiently finds the optimum structure, particularly in supported metal systems. The hybridization strategy combining the capabilities of BO's effective exploration and the local search's fast convergence expedites structural search. In addition, the formulation of physical constraints regarding the materials system and the feature of screening structure similarity enhance the computational efficiency of the proposed method. The proposed algorithm is demonstrated in two supported metal systems, showing the potential of the proposed method in the field of structural optimization.

    View details for DOI 10.1021/acs.jctc.3c01265

    View details for PubMedID 38358319

https://orcid.org/0000-0002-0492-0301