Publication

http://scholar.google.com/citations?user=TJYC22YAAAAJ&hl=en

• D. Kim,† H. Nam,† S. Y. Paek,† N. Kim, H. Lee, H. J. Yoo, S. K. Kwak,* J. M. Kim,* S. Y. Lee,* and S. S. Han,* "Overcoming the Trade-off Between the Activity, Stability, and Cost of OER Catalysts for PEM Water Electrolysis in a Self-Driving Laboratory",  Submitted. (†Equally contributed)

• H. Lee,† T. K. Lee,† D. Shin,† Z. Tao, J. Kim, S. Oh, W.-S. Kim,* S. S. Han,* S. J. Yoo,* and T. Yu,* "Scalable Production of Ultrathin NiFe Layered Double Hydroxide via Couette-Taylor Reactor for Efficient Anion Exchange Membrane Water Electrolysis",  Submitted. (†Equally contributed)

• H. J. Yoo,† D. Kim,† S. Yim, and S. S. Han,* "NanoChef: AI Framework for Simultaneous Optimization of Synthesis Sequences and Reaction Conditions at Autonomous Laboratories", Submitted, DOI: 10.26434/chemrxiv-2025-96bmc. (†Equally contributed)

2026

1. H. Lee, D. Kim, H. Lee, N. Gwak, N. Kim, H. J. Yoo, T. Yu, N. Oh, S. S. Sohn,* and S. S. Han,* "A Fully Adaptive Automated System for Nanoparticle Washing Enabled by Vision and Language AI", Chemical Engineering Journal, Accepted.

2. I.-S. Kim,† J. Choi,† S. Lee, J. E. Park, C. Lee, J. Seo, J. H. Kwon, G. Doo, H. Park, D. Lee, W.-C. Cho, C. Kim, N. V. Myung, S. S. Han, B.-S. An,* M.J. Kim,* H.-S. Cho,* "Engineering MnNiPx Cathode via Dual Role of Mn: Simulataneous Enhancement of Activity and Intermittent Operation Durability", Advanced Functional Materials, Accepted. (†Equally contributed)

3. N. Kim,† H. J. Yoo,† D. Kim, H. Lee, C. S. Hong, and S. S. Han,* "SPACESHIP: Autonomous Mapping of Hardware-dependent Synthesizable Space in Solution-Phase Gold Nanomaterials", Journal of the American Chemical Society, 148 (2026) 19170. (†Equally contributed)

4. H. Lee,† H. J. Yoo,† H. S. Jang, B. Park, Y. J. Park,* and S. S. Han,* "Toward Self-Driving Laboratory 2.0 for Chemistry and Materials Discovery", Materials Horizons (invited), 13 (2026) 4712. (†Equally contributed)

5. J.-G. Lee,† J. W. Choi,† S. Kim,† W. Zhang, H. Shin, J.-H. Kim, E. H. Sargent, S. S. Han,* J. M. Kim,* and M.-J. Choi,* "Ligand-Driven Tuning of Adsorption Energy in Nanocrystals for High-Performance H2O2 Electrosynthesis", Journal of the American Chemical Society, 148 (2026) 9268. (†Equally contributed)

6. M. Kim,† D. Shin,† M. J. Kim, S. Bae, I. S. Kim, S. S. Han,* J. G. Kang,* "Epitaxy-Boosted Oxygen Evolution Reaction in Mesostructured Cobalt Ferrite Electrocatalysts", Applied Catalysis B: Environment and Energy, 385 (2026) 126245. (†Equally contributed)

2025

1. Y. H. Yun,† J. Choi,† Y. Park, H. Park, G. Doo, M. Kim, S. S. Han, J. H. Park,* S. Lee,* C. Lee,* H.-S. Cho,* "Optimizing Hybrid-phase IrO2 Catalysts with Ti for Enhanced Oxygen Evolution Reaction for Proton Exchange Membrane Water Electrolysis", Small, 21 (2025) 2503601. (†Equally contributed)

2. Y. Kim,† H. Doo,† D. Shin,† S. Y. Lee,† Y. Roh,† S. Park,† H. Song, Y. Jung, H. J. Yoo, S. S. Han, J. W. Kim, M. O. Besenhard,* Y. S. Lee,* J. Na,* "Self-driving laboratories with artificial intelligence: An overview of process systems engineering perspective", Computer and Chemical Engineering, 203 (2025) 109266. (†Equally contributed)

3. C.-H. Chan,† C.-K. Hwang,† N. Tamir,† H. Nam,† S. Y. Paek, J. Lim, B. Ulambayar, K. H. Chae, W. Sun, S. Akhade, G. Bucci, S. Y. Lee,* J. M. Kim,* S.-H. Cho,* and S. S. Han,* "Overcoming Barriers in Electrochemical Toluene Hydrogenation for Efficient Hydrogen Storage by Pt3Au Alloy Catalysts", ACS Catalysis, 15 (2025) 13667. (†Equally contributed)

4. J. S. Lee,† S. Kim,† S.-H. Kim, J.-H. Baek, C. Li, R. Guan, B.-J. Jang, G.-F. Han,* S. S. Han,* and J.-B. Baek,* "Mechanochemical Ammonia Synthesis Enhanced by Silicon Nitride as a Defect-Inducing Physical Promoter", Nature Communications, 16 (2025) 5703. (†Equally contributed)

5. D. Shin and S. S. Han,* "Unlocking Design Strategies for Oxygen Evolution Reaction Catalysts: Insights from a Kinetic Perspective via Constrained Ab Initio Molecular Dynamics Simulations", Chemical Engineering Journal, 512 (2025) 162357.

6. J. Yoo,† C.-H. Chan,† S. Choi, D. Hong, S. Y. Paek, K. Bang, J. M. Kim, D. Kim,* S. S. Han,* and H. M. Lee,* "Simultaneous Enhancement of Activity and Durability of Oxygen Reduction Reaction Via Pd3Mo@Pt/C Catalysts", ACS Applied Materials & Interfaces, 17 (2025) 22498 (†Equally contributed).

7. J. W. Choi,† A. Byeon,† S. Kim,† C.-K. Hwang, W. Zhang, J. Lee, W. C. Yun, S. Y. Paek, J. H. Kim, G. Jeong, S. Y. Lee, J. Moon,* S. S. Han,* J. W. Lee,* and J. M. Kim,* "Mesoporous Boron-Doped Carbon with Curved B4C Active Sites for Highly Efficient H2O2 Electrosynthesis in Neutral Media and Air-Supplied Environments", Advanced Materials, 37 (2025) 2415712 (†Equally contributed).

8. G. H. Yi,† J. Choi,† H. Song, O. Miano, J. Choi, K. Bang, B. Lee, S. S. Sohn, D. Buttler, A. Hiszpanski,* S. S. Han,* and D. Kim,* "MaTableGPT: GPT-based Table Data Extractor from Materials Science Literature", Advanced Science, 12 (2025) 2408221(†Equally contributed).

9. W. Zhang,† T. T. Le,† D. Shin,† S. Nandy, J. W. Choi, S. Y. Paek, C.-K. Hwang, J. H. Kim, H. Suh, K. H. Chae, S. Y. Lee, S. S. Han,* S. H. Kim,* and J. M. Kim,* "Higher-Valent Nickel Oxides with Enhanced Two-Electron Oxygen Reduction in Advanced Electro-Fenton System for Organic Pollutants Degradation", Applied Catalysis B: Environment and Energy, 361 (2025) 124666 (†Equally contributed).

2024

1. H. J. Yoo, K.-Y. Lee,* D. Kim,* and S. S. Han,* "OCTOPUS: Operation Control System for Task Optimization and Job Parallelization via User-Optimal Scheduler", Nature Communications, 15 (2024) 9669.

2. S. P. Stier,* C. Kreisbeck, H. Ihssen, M. A. Popp, J. Hauch, K. Malek, M. Reynaud, T. P. M. Goumans, J. Carlsson, I. Todorov, L. Gold, A. Räder, W. Wenzel, S. T. Bandesha, P. Jacques, F. Garcia-Moreno, O. Arcelus, P. Friederich, S. Clark, M. Maglione, A. Laukkanen, I. E. Castelli, J. Carrasco, M. C. Cabanas, H. S. Stein, O. Ozcan, D. Elbert, K. Reuter, C. Sheurer, M. Demura, S. S. Han, T. Vegge, S. Nakamae, M. Fabrizio, and M. Kozdras, "Materials Acceleration Platforms (MAPs): Accelerating Materials Research and Development to Meet Urgent Societal Challenges", Advanced Materials, 36 (2024) 2407791.

3. S. Choi,† D. Hong,† H. W. Yang, J. Roh, J. Yoo, C. Lee, M. Kim, Y. H. Yun, K. Bang, J. M. Kim, E. A. Cho, S. S. Han,* D. Kim,* and H. M. Lee,* "Enhancing Fuel Cell Durability with Heteroenergetic TaOx-Carbon Support", ACS Energy Letters, 9 (2024) 4265-4272 (†Equally contributed). 

4. C.-K. Hwang,† S. Kim,† K. R. Yoon,† T. T. Le, C. V. Hoang, J. W. Choi, W. Zhang, S. Y. Paek, C. H. Lee, J. H. Lee, K. H. Chae, S. Jeong, S. Y. Lee, B.-K. Ju, S. H. Kim,* S. S. Han,* and J. M. Kim,* "Arc Plasma Deposited Co Single Atom Catalysts Supported on Aligned Carbon Nanofiber for Hydrogen Peroxide Electrosynthesis and an Electro-Fenton Process", Carbon Energy, 6 (2024) e582 (†Equally contributed).

5. H. J. Yoo,† N. Kim,† H. Lee, D. Kim, L. T. C. Ow, H. Nam, C. Kim, S. Y. Lee, K.-Y. Lee*, D. Kim*, and S. S. Han*, "Bespoke Metal Nanoparticle Synthesis at Room Temperature and Discovery of Chemical Knowledge on Nanoparticle Growth Via Autonomous Experiments", Advanced Functional Materials, 34 (2024) 2312561 (†Equally contributed) (Front cover selected).

6.  K. Bang,† J. Kim,† D. Hong,† D. Kim*, and  S. S. Han*, “Inverse Design for Materials Discovery from Multidimensional Electronic Density of States”, Journal of Materials Chemistry A, 12 (2024) 6004-6013 (†Equally contributed).

7.  J. Kim, M.-C. Kim, S. S. Han, and K. Cho,* "Accessible Ni-Fe-Oxalate Framework for Electrochemical Urea Oxidation with Radically Enhanced Kinetics", Advanced Functional Materials, 34 (2024) 2315625. 

8.  L. C. O. Tiong,† H. J. Yoo,† N. Kim, C. S. Hong, K.-Y. Lee*,  S. S. Han,* and D. Kim,* “Machine Vision-Based Detections of Transparent Chemical Vessels Toward the Safe Automation of Materials Synthesis”, npj Computational Materials, 10 (2024) 42  (†Equally contributed).

9.  S. Venkateswalu,† S. Kim,† M. Balamurugan, Y. Son, S.-I. Choi, M Yoon, K. T. Nam, S. S. Han*, and M. J. Kim*, “Boron Nitride Nanotubes Supported Icosahedral Pd Nanoparticles: Enabling Ultrahigh Current Density-Superior Hydrogen Evolution Activity and Theoretical Insights”, Applied Catalysis B: Environmental, 345 (2024) 123609 (†Equally contributed).

10.  S. Kim,† Y. Lee,† K. Kim, B. C. Wood*, S. S. Han*, and S. Yu*, "Fluorine-Substituted Lithium Chloride Solid Electrolytes for High-Voltage All-Solid-State Lithium-Ion Batteries", ACS Energy Letters, 9 (2024) 38-47 (†Equally contributed).

2023

• 1.  S. Kim,† M.-C. Kim,† B. C. Yeo, and  S. S. Han*, “High-Throughput Design of Bimetallic Core-Shell Catalysts for Electrochemical Nitrogen Reduction Reaction”, Journal of Materials Chemistry A, 11 (2023) 24686-24697 (†Equally contributed).

  2.  Y. Park,† C.-K. Hwang,† K. Bang, D. Hong, H. Nam, S. Kwon, B. C. Yeo, D. Go, J. An, B.-K. Ju, S. H. Kim, J. Y. Byun, S. Y. Lee, J. M. Kim*, D. Kim*, S. S. Han*, and H. M. Lee*, “Machine Learning Filters Out Efficient Electrocatalysts in the Massive Ternary Alloy Space for Fuel Cells”, Applied Catalysis B: Environmental, 339 (2023) 123128  (†Equally contributed).

  3.  J. Choi,† K. Bang,† S. Jang, J. W. Choi, J. Ordonez, D. Buttler, A. Hiszpanski, T. Yong-Jin Han, S. S. Sohn, B. Lee, K.-R. Lee, S. S. Han*, and D. Kim*, “Deep Learning of Electrochemical CO2 Conversion Literature Reveals Research Trends and Directions”, Journal of Materials Chemistry A,  11 (2023) 17628. (†Equally contributed).

  4.  K. Bang, D. Hong, Y. Park, D. Kim*, S. S. Han*, and H. M. Lee*, “Machine Learning-Enabled Exploration of the Electrochemical Stability of Real-Scale Metallic Nanoparticles”, Nature Communications, 14 (2023) 3004.

  5.  C.-H. Chan, S. Y. Lee, and  S. S. Han*, “Origin of Enhanced Toluene Hydrogenation by Pt-Ru Catalysts for an Efficient Liquid Organic Hydrogen Carrier", International Journal of Hydrogen Energy, 48 (2023) 33590-33598.

  6.  W. Zhang,† J. W. Choi,† S. Kim,† T. T. Le, S. Nandy, C-K. Hwang, S. Y. Paek, A. Byeon, K. H. Chae, S. Y. Lee, S. H. Kim, H. Song, J. Kim, J. Oh, J. W. Lee, S. S. Han*, and J. M. Kim*, “Penta Nitrogen Coordinated Cobalt Single Atom Catalysts with Oxygenated Carbon Black for Electrochemical H2O2 Production”, Applied Catalysis B: Environmental, 331 (2023) 122712 (†Equally contributed).

  7.  A. Byeon,† J. W. Choi,† H. W. Lee,† W. C. Yun, W. Zhang, C-K. Hwang, S. Y. Lee, S. S. Han*, J. M. Kim*, and J. W. Lee*, “CO2-Derived Edge-Boron-Doped Hierarchical Porous Carbon Catalysts for Highly Effective Electrochemical H2O2 Production”, Applied Catalysis B: Environmental, 329 (2023) 122557 (†Equally contributed).

  8.  M.-C. Kim,† J. Chung,† T.-Y. An,† J. Lee, M.-K. Han, S. S. Han*, U. Sim*, and T. Yu*, “Paradox of Thiourea: A False-Postive and Promoter for Electrochemical Nitrogen Reduction on Nickel Sulfide Catalysts”, Applied Catalysis B: Environments, 328 (2023) 122485 (†Equally contributed).

  9.  S. Phyo, S. Kim, H. Lee, S. S. Han, Y. Oh*, and J. Lee*, "Adsorption Enhancement of Hazardous Odor Gas Using Controlled Thermal Oxidation of Activated Carbon", Journal of Cleaner Production, 393 (2023) 136261.

  10.  H. W. Lee,† G.-U. Jeong,† M. C. Kim, D. Kim,* S. Kim,* and S. S. Han*, “Atomistic Origin of Mechanochemical NH3 Synthesis on Fe Catalysts”, International Journal of Hydrogen Energy, 48 (2023) 2931-2941 (†Equally contributed).

2022

1. M. Banisalman, M.-C. Kim,* and S. S. Han,* “Origin of Enhanced Ammonia Synthesis on Ru-Co Catalysts Unraveled by Density Functional Theory”, ACS Catalysis 12 (2022) 1090-1097.

2021

• 1.  H. W. Lee,† H. Nam,† G.-H. Han,† Y.-H. Cho, B. C. Yeo, D. Kim,* K.-Y. Lee,* S. Y. Lee,* and S. S. Han*, “Solid-Solution Alloying of Immiscible Pt and Au Boosts Catalytic Performance for H2O2 Direct Synthesis”, Acta Materialia 205 (2021) 116563 (†Equally contributed).

  2. M. Banisalman, H. W. Lee, H. Koh, and S. S. Han,* “Atomistic Insights into H2O2 Direct Synthesis of Ni-Pt Nanoparticle Catalysts under Water Solvents by Reactive Molecular Dynamics Simulations”, ACS Applied Materials & Interfaces 13 (2021) 17577-17585.

  3. M.-C. Kim and S. S. Han,* “Electrochemically Modeling a Nonelectrochemical System: Hydrogen Peroxide Direct Synthesis on Palladium Catalysts”, Journal of Physical Chemistry Letters 12 (2021) 4490-4495 (arXiv:2008.04513).

  4. M.-C. Kim,† G.-H. Han,† X. Xiao,† J. Song, J. Hong, E. Jung, H.-K. Kim, J. P. Ahn,* S. S. Han,* K.-Y. Lee,* and T. Yu,* "Anisotropic Growth of Pt on Pd Nanocubes Promotes Direct Synthesis of Hydrogen Peroxide", Applied Surface Science 562 (2021) 150031 (†Equally contributed).

  5. K. Bang, B. C. Yeo, D. Kim, S. S. Han,* and H. M. Lee,* “Accelerated Mapping of Electronic Density of States Patterns of Metallic Nanoparticles Via Machine-Learning”, Scientific Reports, 11 (2021) 11604 (arXiv:2007.10646).

  6.  J. Kim,† L. C. O. Tiong,† D. Kim,* and S. S. Han,* “Deep Learning-Based Prediction of Material Properties Using Chemical Compositions and Diffraction Patterns as Experimentally Accessible Inputs”, Journal of Physical Chemistry Letters, 12 (2021) 8376-8383 (†Equally contributed).

  7.  H. W. Lee,† E. Jung,† G.-H. Han,† M.-C. Kim, D. Kim, K.-Y. Lee,* S. S. Han,* and T. Yu,* “Three-in-One Strategy to Improve Both Catalytic Activity and Selectivity: Nonconcentric Pd-Au Nanoparticles”, Journal of Physical Chemistry Letters, 12 (2021) 11098-11105 (†Equally contributed).

2020

• 1. M. Kim,† B. C. Yeo,† Y. Park, H. M. Lee, S. S. Han,* and D. Kim,* "Artificial Intelligence to Accelerate the Discovery of N2 Electroreduction Catalysts", Chemistry of Materials 32 (2020) 709-720. (†Equally contributed).

  2. Y.-H. Cho, G-H. Han, S. S. Han, M.-g. Seo,* and K.-Y. Lee,* "Effects of Varying Amounts of Na on Pd/TiO2 for the Direct Synthesis of H2O2: Identification of the Pd Dispersion and Catalytic Activity Enhancement by Changing the Surface Electronic States", Molecular Catalysis 474 (2020) 110732(1)-(8).

  3. D. L. T. Nguyen, C. W. Lee, J. Na, M.-C. Kim, N. D. K. Tu, S. Y. Lee, Y. J. Sa, D. H. Won, H.-S. Oh, H. Kim, B. K. Min, S. S. Han, U. Lee,* and Y. J. Hwang,* "Mass Transport Control by Surface Graphene Oxide for Selective CO Production from Electrochemical CO2 Reduction", ACS Catalysis 10 (2020) 3222-3241.

  4. M.-C. Kim,† H. Nam,† J. Choi,† H. S. Kim, H. W. Lee, D. Kim, J. Kong, S. S. Han,* S. Y. Lee,* and H. S. Park,* "Hydrogen Bonding-Mediated Enhancement of Bio-inspired Electrochemical Nitrogen Reduction on Cu2-xS Catalysts", ACS Catalysis 10 (2020) 10577-10584 (†Equally contributed).

  5. L. C. O. Tiong,† J. Kim,† S. S. Han,* and D. Kim,* “Identification of Crystal Symmetry from Noisy Diffraction Patterns by A Shape Analysis and Deep Learning”, npj Computational Materials 6 (2020) 196(1)-(11) (†Equally contributed). (arXiv:2005.12476).

2019

• 1. B. C. Yeo,† J. Kong,† D. Kim, W. A. Goddard III, H. S. Park,* and S. S. Han,* "Electronic Structural Origin of the Catalytic Activity Trend of Transition Metals for Electrochemical Nitrogen Reduction", Journal of Physical Chemistry C 123 (2019) 31026-31031. (†Equally contributed).

  2. S. J. Pai, H. W. Lee, and S. S. Han,* "Improved Description of a Coordinate Bond in the ReaxFF Reactive Force Field", Journal of Physical Chemistry Letters 10 (2019) 7293-7299,

  3. D. Kim,† H. Nam,† Y. H. Cho,† B.C. Yeo,† S.-H. Cho, J.-P. Ahn, K.-Y. Lee,* S. Y. Lee,* and S. S. Han,* “Unlocking the Potential of Nanoparticles Composed of Immiscible Elements for Direct H2O2 Synthesis”, ACS Catalysis 9 (2019) 8702-8711 (†Equally contributed).

  4. B. C. Yeo, D. Kim, C. Kim, and S. S. Han*, “Pattern Learning Electronic Density of States”, Scientific Reports 9 (2019) 5879(1)-(10).

  5. K. Y. Cho,† J. Y. Seo,† H.-J. Kim, S. J. Pai, X. H. Do, H. G. Yoon, S. S. Hwang, S. S. Han, and K.-Y. Baek*, "Facile Control of Defect Site Density and Particle Size of UiO-66 for Enhanced Hydrolysis Rates: Insights into Feasibility of Zr(IV)-based Metal-Organic Framework (MOF) Catalysts", Applied Catalysis B: Environmental 245 (2019) 635-647. (†Equally contributed).

2018

• 1. S. Quon,† D. Y. Jo,† G.-H. Han, S. S. Han, M.-g. Seo, and K.-Y. Lee*, "Role of Pt Atoms on Pd(111) Surface in the Direct Synthesis of Hydrogen Peroxide: Nano-Catalystic Experiment and DFT Calculations", Journal of Catalysis 368 (2018) 237-247. (†Equally contributed).

  2. I. Kim,† M.-g. Seo,† C. Choi,† E. Jung, G.-H. Han, J.-C. Lee, S. S. Han, J. P. Ahn,* Y. Jung,* K.-Y. Lee,* and T. Yu,* "Studies on Catalytic Activity of Hydrogen Peroxide Generation according to Au Shell Thickness of Pd/Au Nanocubes", ACS Applied Materials & Interfaces 10 (2018) 26188-26194 (†Equally contributed).

  3. H. W. Lee, H. Jung, B. C. Yeo, D. Kim, and S. S. Han*, "Atomisitic Sodiation Mechanism of Phosphorene-Graphene Heterostructure for Sodium-Ion Batteries Determined by First-Principles Calculations", Journal of Physical Chemistry C 122 (2018) 20653-20660.

  4. S.-Y. Kim, H. W. Lee, S. J. Pai, and S. S. Han*, “Activity, Selectivity, and Durability of Ruthenium Nanoparticle Catalysts for Ammonia Synthesis by Reactive Molecular Dynamics Simulation: The Size Effect ", ACS Applied Materials & Interfaces 10 (2018) 26188-26194.

  5. Y. Woo, B.-S. Kim, J.-W. Lee, J. Park, M. Cha, S. Takeya, J. Im, Y. Lee, T.-I. Jeon, H. Bae, H. Lee*, S. S. Han, B. C. Yeo, D. Kim, and J.-H. Yoon*, “Enhanced Hydrogen-Storage Capacity and Structural Stability of an Organic Clathrate Structure with Fullerene (C60) Guests and Lithium Doping”, Chemistry of Materials 30 (2018) 3028-2039.

  6. Y. Horbatenko, D. Shin, S. S. Han, and N. Park*, “Excitation-Driven Non-Thermal Conversion of Few-Layer Graphenes into sp3-Bonded Nanofilms”, Chemical Physics Letters 694 (2018) 23-28.

2017

• 1. S.-J. Pai and S. S. Han*, “SE2 Reaction in Non-Carbon System: Metal Halide Catalysis for Dehydrogenation of Ammonia Borane”, Proceedings of the National Academy of Sciences, U.S.A. 114 (2017) 13625-13630.

  2. S. Seo, B. C. Yeo, S. S. Han, C. M. Yoon, J. Y. Yang, J. Yoon, C. Yoo, H.-j. Kim, Y.-b. Lee, S. J. Lee, J.-M. Myoung, H.-B.-R. Lee, W.-H. Kim, I.-K. Oh*, and H. Kim*, “Reaction Mechanism of Area-Selective Atomic Layer Deposition for Al2O3 Nanopatterns”, ACS Applied Materials & Interfaces 9 (2017) 13625-13630.

  3. B. C. Yeo,† H. Jung,† H. W. Lee, K.-S. Yun, H. Kim, K.-R. Lee, and S. S. Han*, “Atomistic Simulation Protocol for Improved Design of Si-O-C Hybrid Nanostructures as Li-Ion Battery Anodes: ReaxFF Reactive Force Field”, Journal of Physical Chemistry C 121 (2017) 23268-23275. (†Equally contributed).

  4. S. Song,† D. Kim,† H. M. Jang,* B. C. Yeo, S. S. Han, C. S. Kim, and J. F. Scott, “β-CuGaO2 as a Strong Candidate Material for Efficient Ferroelectric Photovoltaics”, Chemistry of Materials 29 (2017) 7596-7603. († Equally contributed).

  5. K.-S. Yun,† S.-J. Pai,† B.-C. Yeo, K.-R. Lee, S.-J. Kim*, and S. S. Han*, "Simulation Protocol for Prediction of a Solid-Electrolyte Interphase on the Silicon-Based Anodes of a Lithium-Ion Battery: ReaxFF Reactive Force Field", Journal of Physical Chemistry Letters 8 (2017) 2812-2818. (†Equally contributed).

  6. D. Das, R. Hardikar, S. S. Han, K.-R. Lee, and A. Singh*, “Monolayer BC2: An Ultrahigh Capacity Anode Material for Li Ion Batteries”, Physical Chemistry and Chemical Physics 19 (2017) 24230-24239.

  7. R. Kanagaraj, Y.-S. Nam, S. J. Pai, S. S. Han, and K.-B. Lee*, “A Highly Selective and Sensitive Detection of Cr6+ Ions Using Size-Specific Label-Free Gold Nanoparticles”, Sensors and Actuator B: Chemical 251 (2017) 683-691.

  8. M.-g. Seo, D. -W. Lee*, S. S. Han, and K. -Y. Lee*, "Direct Synthesis of Hydrogen Peroxide from Hydrogen and Oxygen over Mesoporous Silica-Shell-Coated, Palladium-Nanocrsytal-Grafted SiO2 Nanobeads", ACS Catalysis 7 (2017) 3039-3048.

  9. X. Y. Liu, S. J. Pai, and S. S. Han*, "ReaxFF Molecular Dynamics Simulatons of Water Stability of Interpenetrated Metal-Organic Frameworks", Journal of Physical Chemistry C 121 (2017) 7312-7318.

  10. S. Khan, H. Cho, D. Kim, S. S. Han, K. H. Lee, S.-H. Cho*, T. Song*, and H. Choi*, "Defect Engineering toward Strong Photocatalysis of Nb-doped Anantase TiO2: Computational Predcitions and Experimental Verifications", Applied Catalysis B: Environmental 206 (2017) 520-530.

  11. G.-H. Han, M.-g. Seo, Y.-H. Cho, S. S. Han, and K.-Y. Lee*, "Highly Dispersed Pd Catalysts Prepared by a Sonochemical Method for the Direct Synthesis of Hydrogen Peroxide", Journal of Molecular Catalysis A: Chemical 429 (2017) 43-50.

  12. D. Kim, B. C. Yeo, D. Shin, H. Choi, S. Kim, N. Park, and S. S. Han*, "Dissimilar Anisotropy of Electron Versus Hole Bulk Transport in Anatase TiO2: Implications for Photocatalysis", Physical Review B 95 (2017) 045209(1)-(6).

  13. M.-g. Seo, H. J. Kim, S. S. Han, and K.-Y. Lee*, “Effect of Shell Thickness of Pd core-porous SiO2 Shell Catalysts on Direct Synthesis of H2O2 from H2 and O2”, Journal of Molecular Catalysis A: Chemical 426 (2017) 238-243.

  14. M.-g. Seo, H. J. Kim, S. S. Han, and K. -Y. Lee*, "Direct Synthesis of Hydrogen Peroxide from Hydrogen and Oxygen Using Tailored Pd Nanocatalysis: A Review of Recent Findings", Catalysis Surveys from Asia 21 (2017) 1-12.

  15. H. Jo, N. W. Kim, H. Jung, K. S. Lim, W. R. Lee, D. W. Kang, H. Lee, J. G. Seo, H. Jin, D. Moon, S. S. Han, and C. S. Hong*, "Fine-Tuning of the Carbon Dioxide Capability of Diamine-Grafted MOF Adsorbents via Amine Functionalization", ChemSusChem 10 (2017) 541-550.

  16. M.-g. Seo, H. J. Kim, S. S. Han, and K. -Y. Lee*, "Effect of Shell Thickness of Pd Core-porous SiO2 Shell Catalysts on Direct Synthesis of H2O2 from H2 and O2", Journal of Molecular Catalysis A: Chemical 426 (2017) 238-243.  

2016

• 1. H. Jung, B. C. Yeo, K.-R. Lee, and S. S. Han*, "Atomistics of the Lithiation of Oxidized Silicon (SiOx) Nanowires in Reactive Molecular Dynamics Simulations", Physical Chemistry Chemical Physics 18 (2016) 32078-32086.

  2. B. C. Yeo, D. Kim, H. Kim, and S. S. Han*, "High-Throughput Screening to Investigate the Relationship Between the Selectivity and Working Capacity of Porous Materials for Propylene/Propane Adsorptive Separation", Journal of Physical Chemistry C 120 (2016) 24224-24230.

  3. K. P. S. S. Hembram, H. Jung, B. C. Yeo, S. J. Pai, H. J. Lee, K.-R. Lee, and S. S. Han*, "A Comparative First-Principles Study on the Lithiation, Sodiation, and Magnesiation of Black Phosphorus for Li-, Na-, and Mg-Ion Batteies", Physical Chemistry Chemical Physics 18 (2016) 21391-21397.

  4. M. J. Park, J. H. Lee, K. P. S. S. Hembram, K.-R. Lee, S. S. Han, C. W. Yoon, S.-W. Nam, and J. Y. Kim*, "Oxygen Reduction Electrocatalysts Based on Coupled Iron Nitride Nanoparticles with Nitrogen-Doped Carbon", Catalysts 6 (2016) 86(1)-86(11).

  5. H. Choi, D. Shin, B. C. Yeo, T. Song, S. S. Han, N. Park, and S. Kim*, "Simultaneously Controllable Doping Sites and the Activity of a W-N Co-Doped TiO2 Photocatalyst", ACS Catalysis 6 (2016) 2745-2753.

  6. G. Y. Yoo, W. R. Lee, H. Jo, J. Park, J. H. Song, K. S. Lim, D. Moon, J. Lim, S. S. Han*, Y. Jung*, and C. S. Hong*, "Adsorption of Carbon Dioxide on Unsaturated Metal Sites in M2(dobpdc) Frameworks with Exceptional Structural Stability and Relation between Lewis Acidity and Adsorption Enthalpy", Chemistry-A European Jounral 22 (2016) 7444-7451.

  7. H. Guk, D. Kim, S.-H. Choi, D. H. Chung*, and S. S. Han, "Thermostable Artificial Solid-Electrolyte Interface Layer Covalently Linked to Graphite for Lithium Ion Battery: Molecular Dynamics Simulations", Journal of Electrochemical Society 163 (2016) A917-A922.

  8. S. H. Park, H. M. Park, S. S. Han, S. Y. Han, and J. Y. Song*, "Solid-Solution Alloying of Immiscible Metals at the Nanoscale: Ir and Au", RSC Advances 6 (2016) 3210-3212.

  9. S. J. Pai, B. C. Yeo, and S. S. Han*, "Development of the ReaxFFCBN Reactive Force Field for the Improved Design of Liquid CBN Hydrogen Storage Materials", Physical Chemistry Chemical Physics 18 (2016) 1818-1827.

2015

• 1. K. P. S. S. Hembram, H. Jung, B. C. Yeo, S. J. Pai, S. Kim, K.-R. Lee, and S. S. Han*, “Unraveling the Atomistic Sodiation Mechanism of Black Phosphorus for Sodium Ion Batteries by First-Principles Calculations”, Journal of Physical Chemistry C 119 (2015) 15041-15046.

  2. W. R. Lee, L.-M. Yang, D. W. Ryu, K. S. Lim, J. H. Song, S. S. Han, D. Moon, and C. S. Hong*, “Exceptional CO2 Working Capacity in a Heterodiamine-Grafted Metal-Organic Framework”, Chemical Science 6 (2015) 3697-3705.

  3. P. Srivastava, K. P. S. S. Hembram, H. Mizuseki, K.-R. Lee, S. S. Han*, and S. Kim*, "Tuning the Electronic and Magnetic Properties of Phosphorene by Vacancies and Adatoms", Journal of Physical Chemistry C, 119 (2015) 6530-6538.

  4. H. Jung, M. Lee, B. C. Yeo, K.-R. Lee, and S. S. Han*, "Atomistic Observation of the Lithiation and Delithiation Behaviors of Silicon Nanowires Using Reactive Molecular Dynamics Simulations", Journal of Physical Chemistry C, 119 (2015) 3447-3455.

2014

• 1. J. Jeon, Y. C. Park, S. S. Han, W. A. Goddard III, Y. S. Lee, and H. Kim*, “Rapid Dye Regeneration Mechanism of Dye-Sensitized Solar Cells”, Journal of Physical Chemistry Letters, 5 (2014) 4285-4290.

  2. D. Das, S. S. Han, K.-R. Lee, and A. K. Singh*, “Pressure Induced Manifold Enhancement of Li-Kinetics in FCC Fullerene”, Physical Chemistry Chemical Physics 16 (2014) 21688-21693.

  3. R. P. Hardikar, D. Das, S. S. Han, K.-R. Lee, and A. K. Singh*, “Boron Doped Defective Graphene as a Potential Anode Material for Li-ion Batteries”, Physical Chemistry Chemical Physics 16 (2014) 16502-16508.

  4. D. H. Seo, H. Shin, K. Kang, H. Kim,* and S. S. Han*, “First-Principles Design of Hydrogen Dissociation Catalysts based on Isoelectronic Metal Solid Solutions”, Journal of Physical Chemistry Letters, 5 (2014) 1819-1824.

  5. L.-M. Yang,* G.-Y. Fang, J. Ma, and S. S. Han, “Band Gap Engineering of Paradigm MOF-5”, Crystal Growth & Design, 14 (2014) 2532-2541.

  6. S. C. Yeo, S. S. Han, and H. M. Lee*, “Mechanistic Investigation of the Catalytic Decomposition of Ammonia (NH3) on an Fe(100) Surface: A DFT Study”, Journal of Physical Chemistry C, 118 (2014) 5309-5316.

  7. J. Joo, H. Kim,* and S. S. Han*, “Reply to the ‘Comment on “Volume shrinkage of metal organic framework host induced by the dispersive attraction of guest gas molecules” by F.-X. Coudert, A. H. Fuchs, and A. V. Neimark” ”, Physical Chemistry Chemical Physics, 16 (2014) 4396-4398.

  8. D. H. Chung, H. Guk, D. Kim, S. S. Han, N. Park, K. Choi, and S.-H. Choi*, “The effect of the stacking fault on the diffusion of chemisorbed hydrogen atoms inside few-layered graphene”, RSC Advances, 4 (2014) 9223-9228.

  9. W. R. Lee, S. Y. Hwang, D. W. Ryu, K. S. Lim, S. S. Han, D. Moon, J. Choi, and C. S. Hong*, “Diamine-Functionalized Metal-Organic Framework: Exceptionally High CO2 Capacities from Ambient Air and Flue Gas, Ultrafast CO2 Uptake Rate, and Adsorption Mechanism”, Energy & Environmental Science, 7 (2014) 744-751.

  10. D. Odkhuu, D. H. Jung, H. Lee, S. S. Han, S.-H. Choi, R. S. Ruoff, and N. Park*, “Negatively Curved Carbons as the Anode for Lithium Ion Batteries”, Carbon, 66 (2014) 39-47.

2013

• 1. J. Joo, H. Kim,* and S. S. Han*, “Volume Shrinkage of Metal Organic Framework Host Induced by the Dispersive Attraction of Guest Gas Molecules”, Physical Chemistry Chemical Physics, 15 (2013) 18822-18826. (Back cover selected)

  2. S. S. Han,* D. H. Jung, S.-H. Choi, and J. Heo,* “Lithium-Functionalized Metal Organic Frameworks that Show >10 wt% H2 Uptake at Ambient Temperature”, ChemPhysChem, 14 (2013) 2698-2703.

  3. D. Shin, H. Jung, S. S. Han, C. H. Choi, H. Lee, and N. Park,* “Microscopic Nature of Mobile Fluoride Anions on sp2 Carbon Surfaces”, Chemical Physics Letters, 570 (2013) 85-89.

  4. S. C. Yeo, S. S. Han, and H. M. Lee,* “Adsorption, Dissociation, and Diffusion of N2 on and in BCC Fe: First-principles Calculations”, Physical Chemistry and Chemical Physics, 15 (2013) 5186-5192.

  5. D. Kim, D. H. Jung, H. Guk, S. S. Han, N. Park, K. Choi,* and S.-H. Choi,* “Theoretical Study on Porphyrin Based Covalent Organic Polyhedra as a Hydrogen Storage”, International Journal of Hydrogen Energy, 38 (2013) 6234-6240.

  6. S. S. Han,* D. H. Jung, and J. Heo,* “Interpenetration of Metal Organic Frameworks for Carbon Dioxide Capture and Hydrogen Purification: Good or Bad?”, Journal of Physical Chemistry C, 117 (2013) 71-77.

Before

• 1. S. S. Han,* D. Kim, D. H. Jung, S. Cho, S. -H. Choi, and Y. Jung,* “Accurate Ab Initio-Based Force Field for Predictive CO2 Uptake Simulations in MOFs and ZIFs: Development and Applications for MTV-MOFs”, Journal of Physical Chemistry C, 116 (2012) 20254-20261.

  2. S. S. Han, H. Jung, D. H. Jung,* S. -H. Choi, and N. Park,* “Stability of Hydrogenation States of Graphene and Conditions for Hydrogen Spillover”, Physical Review B, 85 (2012) 155408(1)-155408(5).

  3. J. Park, H. Kim, S. S. Han, and Y. Jung,* “Tuning Metal-Organic Frameworks with Open-Metal Sites and Its Origin for Enhancing CO2 Affinity by Metal Substitution”, Journal of Physical Chemistry Letters, 3 (2012) 826-829. (2012-03-04)

  4. J. L. Mendoza-Cortés, S. S. Han, and W. A. Goddard III,* “High H2 Uptake in Li-, Na-, and K-Metalated Covalent Organic Frameworks and Metal Organic Frameworks at 298 K”, Journal of Physical Chemistry A, 116 (2012) 1621-1631. (2012-02-16)

  5. D. Kim, D. H. Jung, K. -H. Kim, H. Guk, S. S. Han, K. Choi,* S. -H. Choi,* “Pillared Covalent Organic Frameworks with Balanced Volumetric and Gravimetric Hydrogen Uptake”, Journal of Physical Chemistry C, 116 (2012) 1479-1484. (2012-01-12)

  6. S. S. Han,* H. Kim, and N. Park,* “Effect of Shuttling Catalyst on the Migration of Hydrogen Adatoms: A Strategy for the Facile Hydrogenation of Graphene”, Journal of Physical Chemistry C, 115 (2011) 24696-24701. (2011-11-16)

  7. J. H. Ryu, S. S. Han, D. H. Kim, G. Henkelman, and H. M. Lee,* “Ligand- Induced Structural Evolution of Pt55 Nanoparticles: Amine versus Thiol”, ACS Nano, 5 (2011) 8515-8522. (2011-10-01)

  8. S. S. Han,* S. -H. Choi, and W. A. Goddard III,* “Improved H2 Storage in Zeolitic Imidazolate Frameworks Using Li+, Na+, and K+ Dopants, with an Emphasis of Delivery H2 Uptake”, Journal of Physical Chemistry C, 115 (2011) 3507-3512. (2011-02-09)

  9. J. L. Mendoza-Cortés, S. S. Han, H. Furukawa, O. M. Yaghi*, and W. A. Goddard III*, “Adsorption Mechanism and Uptake of Methane in Covalent-Organic Frameworks: Theory and Experiment”, Journal of Physical Chemistry A, 114 (2010) 10824-10833. (2010-10-14)

  10. S. S. Han,* S. -H. Choi, and A. C. T. van Duin, “Molecular Dynamics Simulations of Stability of Metal-Organic Frameworks against H2O Using ReaxFF Reactive Force Field”, Chemical Communications, 46 (2010) 5713-5715. (2010-07-30)

  11. S. S. Han,* S. -H. Choi, and W. A. Goddard III, “Zeolitic Imidazolate Frameworks as H2 Adsorbents: Ab-Initio Based Grand Canonical Monte-Carlo Simulation”, Journal of Physical Chemistry C, 114 (2010) 12039-12047. (2010-07-15)

  12. S. S. Han,* T. H. Yu, B. Merinov, A. C. T. van Duin, R. Yazami, and W. A. Goddard III*, “Unraveling Structural Models of Graphite Fluorides by Density Functional Theory Calculations”, Chemistry of Materials, 22 (2010) 2142-2154. (2010-03-23)

  13. H. Y. Kim, S. S. Han, J. H. Ryu, and H. M. Lee*, “Balance in Adsorption Energy of Reactants Steers CO Oxidation Mechanism of Ag13 and Ag12Pd1 Nanoparticles: Association Mechanism versus Carbonate Mediated Mechanism”, Journal of Physical Chemistry C, 114 (2010) 3156-3160. (2010-02-25)

  14. S. S. Han* and S. S. Jang, “A hydrogen storage nanotank: lithium-organic pillared graphites”, Chemical Communications, (2009) 5427-5429. (2009-09-28)

  15. D. H. Kim*, J. H. Yoon, S. S. Han, K. S. Lee, J. S. Jang, S. H. Choi, D.-K. Choi, S.-J. Kim, Y. K. Sun, and K. S. Lee, “High Electrochemical Li Intercalation in Titanate Nanotubes”, Journal of Physical Chemistry C, 113 (2009) 14034-14039. (2009-08-06)

  16. S. S. Han, J. L. Mendoza-Cortés, and W. A. Goddard III*, “Recent Advances on Theory and Simulation of H2 Storage in Metal-Organic Frameworks and Covalent-Organic Frameworks”, Chemical Society Reviews, 38 (2009) 1460-1476. (Invited). (2009-04-22)

  17. A. C. T. van Duin, B. Merinov, S. S. Han, C. O. Dorso, and W. A. Goddard III*, “ReaxFF Reactive Force Field for the Y-Doped BaZrO3 Proton Conductor with Applications to Diffusion Rates for Multigranular Systems”, Journal of Physical Chemistry A, 112 (2008) 11414-11422. (2008-11-13)

  18. S. S. Han and W. A. Goddard III*, “High H2 Uptake of Hexagonal Metal-Organic Frameworks from First-Principles Based Grand Canonical Monte-Carlo Simulations”, Journal of Physical Chemistry C, 112 (2008) 13431-13436. (2008-09-04)

  19. S. S. Han, H. Furukawa, O. M. Yaghi*, and W. A. Goddard III*, “Covalent Organic Frameworks as Exceptional Hydrogen Storage Materials”, Journal of the American Chemical Society, 130 (2008) 11580-11581. (2008-09-03)

  20. S. H. Lee, S. S. Han, J. K. Kang, J. H. Ryu, and H. M. Lee*, “Phase Stability of Pt Nanoclusters and the Effect of a (0001) Graphite Surface through Molecular Dynamics Simulation”, Surface Science, 602 (2008) 1433-1439. (2008-04-01)

  21. S. S. Han and W. A. Goddard III*, “Metal Organic Framework Provides Large Negative Thermal Expansion”, Journal of Physical Chemistry C, 111 (2007) 15185-15191.

  22. S. S. Han and W. A. Goddard III*, “Li-Doped Metal-Organic Frameworks for High Hydrogen Storage at Ambient Temperature”, Journal of the American Chemical Society, 129 (2007) 8422-8423.

  23. S. S. Han, W. -Q. Deng, and W. A. Goddard III*, “Improved Designs of Metal Organic Frameworks for Hydrogen Storage”, Angewandte Chemie International Edition, 46 (2007) 6289-6292. (Chosen as a “Hot Paper”)

  24. S. S. Han, H. S. Kim, K. S. Han, J. Y. Lee, H. M. Lee, J. K. Kang*, S. I. Woo, A. C. T. van Duin, and W. A. Goddard III, “Nanopores of Carbon Nanotubes as Practical Hydrogen Storage Media”, Applied Physics Letters, 87 (2005) 213113. [selected for the November 28, 2005 issue of Virtual Journal of Nanoscale Science & Technology and introduced in R&D FOCUS, THE FUEL CELL REVIEW, volume 2, Issue 6, Dec/Jan 2006]

  25. S. S. Han, S. H. Lee, J. K. Kang, and H. M. Lee*, “High Coverage of Hydrogen on a (10,0) Single-Walled Boron Nitride Nanotube”, Physical Review B, 72 (2005) 113402.

  26. S. S. Han, J. K. Kang, H. M. Lee*, A. C. T. van Duin, and W. A. Goddard III. “Theoretical Studies on Interaction of Hydrogen with Single-Walled Boron Nitride Nanotube. II. Collision, storage and adsorption”, J. Chemical Physics, 123 (2005) 114704.

  27. K. S. Han, H. S. Kim, M. S. Song, M. S. Park, S. S. Han, J. Y. Lee, J. K. Kang*, and Y. K. Kim, “Atmospheric-Pressure Plasma Treatment to Modify Hydrogen Storage Properties of Multi-Walled Carbon Nanotubes”, Applied Physics Letter, 86 (2005) 263105.

  28. S. S. Han, A. C. T. van Duin, W. A. Goddard III, and H. M. Lee*, “Optimization and Application for Lithium Parameters of Reactive Force Field, ReaxFF”, J. Physical Chemistry A, 109 (2005) 4575-4582.

  29. S. S. Han, J. K. Kang, A. C. T. van Duin, W. A. Goddard III, and H. M. Lee*, “Liquefaction of H2 Molecules upon Exterior Surfaces of Carbon Nanotube Bundles”, Applied Physics Letter, 86 (2005) 203108.

  30. S. S. Han and H. M. Lee*, “Adsorption Properties of Hydrogen on the (10,0) Single-Walled Carbon Nanotube through Density Functional Theory”, Carbon, 42 (2004) 2169-2177.

  31. T. Y. Kim, S. S. Han, and H. M. Lee*, “Nanomechanical Behavior of β-SiC Nanowire in Tension: Molecular Dynamics Simulations”, Material Transaction, JIM, 45 (2004) 1442-1449.

  32. S. S. Han and H. M. Lee*, “Study on Cap Closure Mechanism of Single-Walled Carbon Nanotubes by Molecular Dynamics”, Material Transaction, JIM, 45 (2004) 1437-1441.

  33. S. S. Han, K. S. Lee, and H. M. Lee*, “Nucleation Mechanism of Carbon Nanotubes”, Chemical Physics Letter, 383 (2004) 321-325.

  34. S. S. Han*, N. H. Goo, and K. S. Lee, “Effects of Sintering on Composite Metal Hydride Alloy of Mg2Ni and TiNi Synthesized by Mechanical Alloying”, J. Alloys and Compounds, 360 (2003) 243-249.

  35. S. S. Han and H. M. Lee*, “Molecular Dynamics Simulation of Zigzag Single-Walled Carbon Nanotube Closing Mechanisms”, Metals and Materials International, 9 (2003) 99-105.

  36. S. I. Park, S. S. Han, H. G. Kim, J. K. Park, and H. M. Lee*, “Three-Dimensional Monte-Carlo Simulation of Grain Growth in Pt-Co Thin Film”, J. Electronic Materials, 31 (2002) 965-971.

  37. S. S. Han*, H. Y. Lee, N. H. Goo, W. T. Jeong, and K. S. Lee, “Improvement of Electrode Performances of Mg2Ni by Mechanical Alloying”, J. Alloys and Compounds, 330-332 (2002) 841-845.

  38. S. S. Han*, N. H. Goo, W. T. Jeong, and K. S. Lee, “Synthesis of Composite Metal Hydride Alloy of A2B and AB Types by Mechanical Alloying”, J. Power Sources, 92 (2001) 157-162.