Publications

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Publications

View in Google Scholar Conference Presentations
†: co-first authors, *: corresponding authors

2026 (8)

Submitted
Phase-transformation-enabled linear junctions drive high-rate electrosynthesis of H₂O₂
Kim, H.†, Choung, S.†, Ma, R.†, Fu, Z., Han, J. W.*, An, J.*, Bu, Y.*
Nature Nanotechnology, Submitted (2026)
Revision
Angular relational knowledge distillation of machine learning interatomic potentials for scalable catalyst exploration
Lim, H.†, Choung, S.†, Moon, J., Han, J. W.*
npj Computational Materials, Under review (2026)
Revision
Hierarchical ceria nanoarchitecture enabling accelerated lattice oxygen dynamics for advanced redox reactions
Choung, S.†, Jang, M. G.†, Kim, Y.†, Cho, G. H., Kang, D., Lee, T., Lee, D., Han, S., Seo, B., Park, W., Kim, M., Seo, O., Watanabe, T., Kumara, L. S. R., Matsumura, D., Kim, T. Y., Kim, J. H., Kim, J., Han, J. W.*
Nature Communications, Under review (2026)
Revision
TiO₂-facet-dependent reconstruction of Pt nanoparticles during CO oxidation
Kim, J.†, Kim, Y.†, Oh D., Choung, S., Lee H., Lee H., Lee E., Kim J., Yoon S.*, Han J. W.*, An K.*
Nature Communications, Under review (2026)
Revision
High-performance gas sensors through predictive material design
Kim, G.†, Shin, H.†, Choung, S.†, D'Andria, M., Han, J. W.*, Güntner, A. T.*
Nature Sensors, Under review (2026)
23
FORK: First-Order Relational Knowledge Distillation for Machine Learning Interatomic Potentials
Lim, H., Choung, S., Han, J. W.*
AI4Mat-NeurIPS-2025 (2025)
22
From Atomic Motif to Realistic Single Atom Catalysts through Machine Learning Interatomic Potentials
Choung, S.†, Kim, M.†, Moon, J.†, Han, J. W.*
ACS Energy Letters, 10, 6288-6296 (2025)
21
Dynamic hydroxyl bridge mechanism for selective ozone evolution on Ni-Sb-SnO₂
Choung, S.†, Kim, S.†, Cho, K.*, Han, J. W.*
Applied Catalysis B: Environmental, Accepted (2026)
20
CatAgent: Multi-Agent Orchestration for Electrocatalyst Discovery
Choung, S., Kim, H., Kim, J., Han, J. W.*
ICLR 2026 Workshop AI4Mat, Accepted (2026)
19
Understanding oxygen transfer on ceria with Pt single atoms for surface reaction
Choi, Y.†, Choung, S.†, Han, J.†, Hwang, J., Jin, H., Kim, Y., Kim, J., Park, J. Y.*, Han, J. W.*, Lee, H.*
Nature Communications, 17, 298 (2026)

2025 (7)

18
CatBench: Benchmark framework of Machine Learning Interatomic Potentials for Adsorption Energy Predictions in Heterogeneous Catalysis
Moon, J., Jeon, U., Choung, S., Han, J. W.*
Cell Reports Physical Science, 6, 102968 (2025)
17
Partially reduced PdOx nanoparticles strongly interacting with defect-rich ceria via dynamic redox pulse for complete methane oxidation
Ryu, S.†, Choung, S.†, Choi, Y., Lee, H., Choi, J., Han, J. W.*, Jeong, H.*
Applied Catalysis B: Environmental, 379, 125672 (2025)
16
Engineering Active-Sites into Iron Hydroxide/Pt-based Nanocatalysts to Enrich the Oxygen Reduction Reaction
Maiti, S.†, Choung, S.†, Maiti, K., Curnan, M. T., Hur, J., Han, J. W.*
ACS Applied Materials & Interfaces, 17, 40517-40526 (2025)
15
Quantity effect of heteroatom incorporation on the oxygen evolution mechanism in ruthenium oxide
Jun, H.†, Kang, E.†, Moon, J.†, Kim, H., Han, S., Choung, S., Kim, S., Yi, S. Y., Kang, E., Choi, C. H.*
Chem, 11, 102367 (2025)
14
Highly Durable Rh Single Atom Catalyst Modulated by Surface Defects on Fe-Ce Oxide Solid Solution
Kim, G., Choung, S., Hwang, J., Choi, Y., Kim, S., Shin, D., Han, J. W.*, Lee, H.*
Angew. Chem. Int. Ed., 64, e202421218 (2025)

2021–2024 · At POSTECH During Ph.D. (13)

13
Surface Defect Recovery in Perovskite Nanocrystals with Excess Halide for Core-Shell Structure
Lee, D. H., Jeong, W. H., Choung, S., Jang, J. W., Lee, G., Song, H., Han, S., Seok, G. E., Kim, J., Han, M.*
ACS Energy Letters, 9, 5413-5420 (2024)
12
Rise of machine learning potentials in heterogeneous catalysis: Developments, applications, and prospects
Choung, S.†, Park, W.†, Moon, J.†, Han, J. W.*
Chemical Engineering Journal, 494, 152797 (2024)
11
Theoretical tuning of local coordination environment of metal-nitrogen doped carbon catalysts for selective chlorine-evolution reaction
Choung, S.†, Yang, H.†, Moon, J., Park, W., Jun, H., Lim, C., Han, J. W.*
Catalysis Today, 425, 114358 (2024)
10
Atomically Dispersed Ru-doped Ti₄O₇ Electrocatalysts for Chlorine Evolution Reaction with a Universal Activity
Lee, W., Choung, S., Kim, S., Han, J. W., Cho, K.*
Small, 20, 2401248 (2024)
9
Accelerating Li-based battery design by computationally engineering materials
Maiti, S., Curnan, M. T., Maiti, K., Choung, S., Han, J. W.*
Chem, 9, 3415-3460 (2023)
8
Structural effects of nitrogen-doped titanium oxide supports on stabilization of ruthenium active species in carbon dioxide hydrogenation to formate
Park, K., Lee, K. R., Ahn, S., Kim, S., Haider, A., Choung, S., Han, J. W., Jung, K.*
Applied Catalysis B: Environmental, 335, 122873 (2023)
7
Synthesis of metal cation doped nanoparticles for single atom alloy catalysts using spontaneous cation exchange
Xiao, X.†, Kang, S.†, Choung, S.†, Han, J. W.*, Park, J.*, Yu, T.*
Journal of Materials Chemistry A, 11, 2857-2867 (2023)
6
Unveiling the catalyst deactivation mechanism in the non-oxidative dehydrogenation of light alkanes on Rh (111): Density functional theory and kinetic Monte Carlo study
Choung, S., Kim, Y., Moon, J., Roh, J., Hwang, J., Han, J. W.*
Catalysis Today, 411, 113819 (2023)
5
Role of an Interface for Hydrogen Production Reaction over Size-Controlled Supported Metal Catalysts
Shin, D., Huang, R., Jang, M. G., Choung, S., Kim, Y., Sung, K., Kim, T. Y., Han, J. W.*
ACS Catalysis, 12(13), 8082-8093 (2022)
4
Structural effect of Nitrogen/Carbon on the stability of anchored Ru catalysts for CO₂ hydrogenation to formate
Jaleel, A., Haider, A., Van Nguyen, C., Lee, K. R., Choung, S., Han, J. W., Baek, S., Shin, C., Jung, K.*
Chemical Engineering Journal, 433, 133571 (2022)
3
Continuous Oxygen Vacancy Gradient in TiO₂ Photoelectrodes by a Photoelectrochemical-Driven "Self-Purification" Process
Kim, K. H., Choi, C., Choung, S., Cho, Y., Kim, S., Oh, C., Lee, K., Lee, C., Zhang, K., Han, J. W.*
Advanced Energy Materials, 12(7), 2103495 (2022)
2
Tuning electrochemical water oxidation towards ozone evolution with heterojunction anode architectures
Kim, S., Choung, S., Lee, W., Bae, S., Han, J. W.*, Cho, K.*
Journal of Materials Chemistry A, 10(33), 17132-17141 (2022)
1
Design principles of noble metal-free electrocatalysts for hydrogen production in alkaline media: combining theory and experiment
Jung, H.†, Choung, S.†, Han, J. W.*
Nanoscale Advances, 3(24), 6797-6826 (2021)

Conference Presentations

2025 (8)

18
Ceria Nanoarchitectures with Enhanced Oxygen Mobility for Redox Reactions
Choung, S. (2025) - Oral Presentation
10th Asia-Pacific Congress on Catalysis (APCAT-10) & 4th International Symposium on Single-Atom Catalysis (ISSAC-4), Singapore
17
Atomistic Intelligence for Sustainable Chemical Engineering: Ontology-Guided Discovery and Multiscale Modeling in Catalysis
Choung, S. (2025) - Invited
American Institute of Chemical Engineers (AIChE), Boston, United States
16
Graph Neural Network Distillation for Scalable Catalytic Material Exploration
Choung, S. (2025) - Oral Presentation
American Institute of Chemical Engineers (AIChE), Boston, United States
15
Graph Neural Networks for Exploring Active Sites in Single-Atom and Exsolution Catalysts for Redox Reactions
Choung, S. (2025) - Oral Presentation
American Institute of Chemical Engineers (AIChE), Boston, United States
14
Highly Reactive Ceria Nanomaces for Enhanced Lattice Oxygen Kinetics for Oxidation Reactions
Choung, S. (2025) - Oral Presentation
The 29th North American Catalysis Society Meeting (NAM29), Atlanta, United States
13
Fast and Domain-Accurate Graph Neural Network for Pt Single Atom Systems via Transfer Learning
Choung, S. (2025) - Poster
The 29th North American Catalysis Society Meeting (NAM29), Atlanta, United States
12
Decoding Ni Exsolution in Ceria Catalysts Using a Kinetics-Aware Graph Neural Network
Choung, S. (2025) - Poster
2025 The Korean Society of Industrial and Engineering Chemistry (KSIEC), Jeju, South Korea
11
Kinetics-based Graph Neural Network Simulation of Nickel Exsolution Growth in Ceria Catalysts
Choung, S. (2025) - Oral Presentation
Korean Institute of Chemical Engineers (KICHE), Daegu, South Korea

2021–2024 · At POSTECH During Ph.D. (10)

10
Machine Learning Potentials in Multiscale Simulation of Heterogeneous Catalysis
Choung, S. (2024) - Invited
American Institute of Chemical Engineers (AIChE), San Diego, United States
9
Lattice Oxygen Kinetics in Nanostructured Ceria: Combining Graph Neural Network Multi-scale Simulations and In-situ DRIFT Characterization
Choung, S. (2024) - Oral Presentation
American Institute of Chemical Engineers (AIChE), San Diego, United States
8
Unravelling the Lattice Oxygen Activation in Nanostructured Ceria using Graph Neural Network Multi-scale Simulations
Choung, S. (2024) - Oral Presentation
Korean Institute of Chemical Engineers (KICHE), Busan, South Korea
7
Breaking Scaling Relation of Electrochemical Oxygen Reduction Catalysis through Iron-Hydroxide Decoration
Choung, S. (2023) - Oral Presentation
NANO KOREA 2023 Symposium, Seoul, South Korea
6
Mechanistic Origin of Selective and Active Electrochemical Ozone Evolution Reaction over Ni-Sb-SnO₂ Electrode
Choung, S. (2023) - Oral Presentation
The 28th North American Catalysis Society Meeting (NAM28), Providence, Rhode Island, United States
5
First-Principles Design of Rh-based Alloy Catalysts for Selective Propane Dehydrogenation
Choung, S. (2022) - Oral Presentation
American Institute of Chemical Engineers (AIChE), Arizona, United States
4
First-principles Design of Rh-based Alloy Catalysts for Selective Propane Dehydrogenation
Choung, S. (2022) - Oral Presentation
Korean Institute of Chemical Engineers (KICHE), Jeju, South Korea
3
Density Functional Theory Study of the Pronounced Effect of Sn on RhSn Catalysts for Propane Dehydrogenation
Choung, S. (2021) - Oral Presentation
International Union of Materials Research Societies - International Conference in Asia (IUMRS-ICA), Jeju, South Korea
2
Density Functional Theory Study of selective electrochemical ozone production on SiOx deposited Ni-Sb-SnO₂
Choung, S. (2021) - Poster
Korean Institute of Chemical Engineers (KICHE), Busan, South Korea
1
Revealing Highly Active Origin of Rhodium for Catalytic Dehydrogenation of Light Alkanes Using Kinetic Monte Carlo Simulation
Choung, S. (2021) - Poster
Korean Institute of Chemical Engineers (KICHE), Gwangju, South Korea