THeoretical MAterials Design
Publications
Submitted
c. TBD, "Exploring Materials Data through Collaboration: 2024 KRICT ChemDX Hackathon"
b. TBD, "Nanoarchitectured Polymeric Composites with Internal Porous Conductive Network for Electromagnetic Interference Shielding and Thermal Management"
a. J. H. Lee†, W. Jang†, D. Kim†, Y. Kim, K. Shin, J. Choi, J. Y. Cheong, S.-J. Choi, G. Henkelman, H. Y. Kim, K. R. Yoon*, and T. G. Yun*, "Autonomous Water Harvesting and Sustainable Electrical Energy Generation System From Air with Metal-Organic Frameworks"
Online Published
2024
54. V. G. Akkili†, J. Yoon†, K. Shin†, S. Jeong, J.-Y. Moon, J.-H. Choi, S.-I. Kim, A. A. Patil, F. Aziadzo, J. Kim, S. Kim, D.-W. Shin, J.-S. Wi, H.-H. Cho, J. S. Park, E.-T. Kim, D.-E. Kim, G. Henkelman, C.-H. Chung, J.-H. Lee*, Z. Lee*, and S. Lee*, "Amorphous Carbon Monolayer: A Van der Waals Interface for High Performance Metal Oxide Semiconductor Devices", ACS NAno [link]
53. H. Choi†, Y. Choi†, J. Kim†, J. H. Lee, E. Kang, J. Yun, H. Park, M. Kim, H. Ullah, K. Shin*, and H. Y. Kim*, "Mechanistic Insight into Bifunctional Thermocatalytic CO2 Hydrogenation by Oxide-supported Palladium", Chemical Engineering Journal [link]
52. C. Lee, C.-K. Hwang, J. An, J.-S. Jang, B. Koo, K. Shin, J. M. Kim, C. S. Lee*, K. R. Yoon*, "Performance enhancement of rechargeable zinc-air battery through synergistic ex-solution of multi-component Pt/CoWO4-x catalysts", Applied Catalysis B: Environmental and Energy [link]
51. T.-Y. An, S. Surendran, J. Lim, D. J. Moon, Y. Yang, S. C. Jesudass, Y. Lim, J. Y. Kim, H. Lee, T.-H. Kim, K. Shin*, S. Yuvaraj*, and U. Sim*, "Utilizing the Wadsley-Roth Structures in TiNb2O7@C Microspheres for Efficient Electrochemical Nitrogen Reduction at Ambient Conditions", Advanced Composites and Hybrid Materials [link]
50. S.-Y. Jun, K. Shin, C. Y. Son, S. Kim, J. Park, H.-S. Kim, J.-Y. Hwang, W.-H. Ryu*, "Ultra Long and Rapid Operative Sodium Metal Batteries Enabled by Multifunctional Polarizable Interface Stabilizer", Advanced Energy Materials [link]
49. J. Choi†, H. Choi†, J. H. Lee, E. Kang, K. Shin, H. M. Lee*, and H. Y. Kim*, "Controlling Mechanism of the Water–Gas Shift Reaction Activity Catalyzed by Au Single Atoms Supported on Multicomponent Oxides", Journal of Physical Chemistry C [link]
48. S.-Y. Jun†, K. Shin†, Y. Lim, S. Kim, H. Kim, C. Y. Son, and W.-H. Ryu*, "Polarizability Engineering of Surface Flattening Molecular Dipoles for Fast and Long Lithium Metal Battery Operation", Small Structures [link]
47. E. Yang, S. Kang, S. Jeong, K. Shin, J.-S. Wi, J. S. Park, S. Lee*, and C.-H. Chung*, "Electrodeposited Hierarchical Silver Network Transparent Conducting Electrodes with Excellent Properties and Mechanical Flexibility", Electronic Materials Letters, 20, 254-260 [link]
46. Y. Wang†, N. Katyal†, Y. Tang, H. Li, K. Shin, W. Liu, R. He, M. Xu, G. Henkelman*, and S.-J. Bao*, "One-step Pyrolysis Construction of Bimetallic Atom-cluster Sites for Boosting Bifunctional Catalytic Activity in Zn-air Battery", Small, 20, 11, 2306504 [link]
2023
45. H. Ha†, C. Lee†, J. S. Park, C.-H. Chung, S. Lee, G. Henkelman, H. Y. Kim*, and K. Shin*, "Genetically Evolved Graphene Encapsulated Random Alloy Nanoparticles for Li-Air Battery", Catalysis Today, 424, 114303 [link]
44. B. Kim†, K. Shin†, G. Henkelman, and W.-H. Ryu, "CO2-mediated Porphyrin Catalysis in Reversible Li-CO2 Cells", Chemical Engineering Journal, 477, 147141 [link]
43. J. You†, Y. Park†, J. Choi, K. Shin, H.-S. Cho, C. Lee, and H. M. Lee*, "Electrochemical Dealloying of Ni-rich Pt-Ni Nanoparticle Network for Robust Oxygen Reduction Electrocatalysts", ACS Sustainable Chemistry and Engineering, 11, 42, 15460-15469 [link]
42. S.-Y. Jun, K. Shin, J.-S. Lee, S. Kim, J. Chun, and W.-H. Ryu*, "Molecular Dipole as Surface Flattening and Interface Stabilizing Agent for Lithium-Metal Batteries", Advanced Sciences, 10, 23, 2301426 [link]
41. C. Hwang, J. Park, J. Oh, D. Han, S. Lee, K. Shin, J. Choi, K. P. Shinde, and J. S. Park*, "Thermal Stability and Degradation Properties of Aluminide Coated and Uncoated Ti-6Al-4V Alloys Exposed to High Temperature Flame", Metals and Materials International, 29, 7, 1855-1862 [link]
40. C. Lee†, K. Shin†, Y. Park†, Y.-H. Yun, G. Doo, G. H. Jung, M. Kim, W.-C. Cho, C.-H. Kim, H. M. Lee, H. Y. Kim*, S. Lee*, G. Henkelman*, and H.-S. Cho*, "Catalyst-support Interactions in Zr2ON2-supported IrOx Electrocatalysts to Break the Trade-off Relationship between the Activity and Stability in Acidic Oxygen Evolution Reaction", Advanced Functional Materials, 33, 25, 2301557 [link]
39. S.-H. Kim†, K. Shin†, X. Zhou, C. Jung, H. Y. Kim, S. Pedrazzini, M. Conroy, G. Henkelman, and B. Gault*, "Atom Probe Analysis of BaTiO3 Enabled by Metallic Shielding", Scripta Materialia, 229, 115370 [link]
38. J.-S. Lee, K. Shin, S.-Y. Jun, S. Kim, and W.-H. Ryu*, "Dual-functional Vinylpyrrolidone Additive as Anode Leveler and Cathode Catalyst for Lithium Metal-Oxygen Batteries", Chemical Engineering Journal, 485, 141383 [link]
2022
37. Y. Rho†, B. Kim†, K. Shin†, G. Henkelman, and W.-H. Ryu*, "Atomically Miniaturized Bi-phase IrOx/Ir Catalysts Dotted on N-doped Carbon Nanotubes for High-performance Li-CO2 Batteries", Journal of Materials Chemistry A, 10, 37, 19710-19721 [link]
36. Y. Park†, K. Shin†, C. Lee†, G. Henkelman*, andH. M. Lee*, "Iterative Redox Activation Promotes Interfacial Synergy in an Ag/CuxO Catalyst for Oxygen Reduction", Chemical Engineering Journal, 446, 2, 136966 [link]
35. C. M. Youn†, S. Shin†, K. Shin†, C. Kim, C.-L. Park, J. Choi, S. H. Kim, S. Y. Yeo, M. H. Shin*, and G. Henkelman*, and K. R. Yoon*, "Template-assisted Synthesis of Single-atom Cobalt Catalysts Supported on High Crystalline Hydrated Vanadium Pentaoxide Nanobelts for Stable Oxygen Evolution", Chem Catalysis, 2, 5, 1191-1210 [link]
2021
34. G.-Y. Kim, K. R. Yoon, K. Shin, J.-W. Jung, G. Henkelman, and W.-H. Ryu*, "Black Tungsten Oxide Nanofiber as a Robust Support for Metal Catalysts: High Catalyst Loading for Electrochemical Oxygen Reduction", Small, 17, 47, 2103755 [link]
33. K. Huang, K. Shin, G. Henkelman*, and R. M. Crooks*, "Correlating Surface Structures and Electrochemical Activity Using Shape-controlled Single Pt Nanoparticles", ACS Nano, 15, 11, 17926-17937 [link]
32. J. Lim†, K. Shin†, J. Bak†, J. Roh, S. J. Lee, G. Henkelman*, and E. Cho*, "Outstanding Oxygen Reduction Reaction Catalytic Performance of In-PtNi Octahedral Nanoparticles Designed via Computational Dopant Screening", Chemistry of Materials, 33, 22, 8895-8903 [link]
31. Y. Kim, H. Park, K. Shin, G. Henkelman, J. Warner, and A. Manthiram*, "Rational Design of Coating Ions via Advantageous Surface Reconstruction in High-nickel Layered Oxide Cathodes for Lithium-ion Batteries", Advanced Energy Materials, 11, 38, 2101112 [link]
30. K. R. Yoon, C.-K. Hwang, S.-H. Kim, J.-W. Jung, J. E. Chae, A. Lim, S.-H. Cho, J. P. Singh, J. M. Kim, K. Shin, B. M. Moon, H. S. Park, H.-J. Kim, K. H. Chae, H. C. Ham, I.-D. Kim*, and J. Y. Kim*, "Hierarchically Assembled Cobalt Oxynitride and N-doped Carbon Nanofiber Hybrids for Efficient Bifunctional Oxygen Electrocatalysis with Exceptional Regenerative Efficiency", ACS Nano, 15, 7, 11218-11230 [link]
29. K. Kawashima†, R. A. Marquez-Montes†, H. Li, K. Shin, C. L. Cao, K. M. Vo, Y. J. Son, B. R. Wygant, A. Chunangad, D. H. Youn, G. Henkelman, V. H. Rasmos-Sanchez, and C. B. Mullins*, "Electrochemical Behavior of a Ni3N OER Precatalyst in Purified Alkaline Media: The Impacts of Self-oxidation and Iron Incoporation", Materials Advances, 2, 7, 2143-2446 [link]
28. J. Chen, H. Li, S. Chen, J. Fei, C. Liu, Z. Yu, K. Shin, Z. Liu, L. Song, G. Henkelman, L. Wei*, and Y. Chen*, "Co-Fe-Cr (Oxy)hydroxides as Efficient Oxygen Evolution Reaction Catalysts", Advanced Energy Materials, 11, 11, 2003412 [link]
27. S. K. Kim, K. Shin, and G. Henkelman*, "Stability of Pt Skin Intermetallic Core Catalysts and Adsorption Properties for the Oxygen Reduction Reaction", Journal of Physical Chemistry C, 125, 6, 3527-3534 [link]
2020
26. W.-H. Kim†, K. Shin†, B. Shong, L. Godet, and S. Bent*, "Atomic Layer Deposition of Pt on Fluorocarbon-implanted Surface: Investigation of Growth Mechanism", Chemistry of Materials, 32, 22, 9696-9703 [link]
25. H. Li†, C. Yan†, H. Guo†, K. Shin, S. M. Humphrey*, C. J. Werth*, and G. Henkelman*, "CuxIr1-x Nanoalloy Catalysts Achieve Near 100% Selectivity for Aqueous Nitrite Reductoin to NH3", ACS Catalysis, 10, 14, 7915-7921 [link]
24. A. Galyamova†, K. Shin†, G. Henkelman*, and R. M. Crooks*, "Effect of TiOx Substrate Interactions on the Electrocatalytic Oxygen Reduction Reaction at Au Nanoparticles", Journal of Physical Chemistry C, 124, 18, 10045-10056 [link]
23. K. Kawashima, K. Shin, B. R. Wygant, J.-H. Kim, C. L. Cao, J. Lin, Y. J. Son, Y. Liu, G. Henkelman, and C. B. Mullins*, "Cobalt Metal-Cobalt Carbide Composite Microspheres for Water Reduction Electrocatalysis", ACS Applied Energy Materials, 3, 4, 3909-3918 [link]
22. J. TL. Gamler, K. Shin, H. M. Ashberry, Y. Chen, S. LA. Bueno, Y. Tang, G. Henkelman, S. E. Skrabalak*, "Intermetallic Pd3Pb Nanocubes with High Selectivity for the 4-electron Oxygen Reduction Reaction Pathway", Nanoscale, 12, 4, 2532-2541 [link]
21. C. Lee†, K. Shin†, C. Jung†, P.-P. Choi, G. Henkelman*, "Atomically Embedded Ag via Electro-diffusion Boosts Oxygen Evolution of CoOOH Nanosheet Arrays", ACS Catalysis, 10, 1, 562-569 [link]
2019
20. H. Li†, S. Guo†, K. Shin, M. S. Wong*, G. Henkelman*, "Design of a Pd-Au Nitrite Reduction Catalyst by Identifying and Optimizing Active Ensembles", ACS Catalysis, 9, 9, 7957-7966 [link]
19. C. Lee†, C. Lee†, K. Shin, T. Song, H. Y. Jeong, D. Y. Jeon*, and H. M. Lee*, "Ag2S-CoS Hetero-nanowires Terminated with Stepped Surfaces for Improved Oxygen Evolution Reaction", Catalysis Communications, 129, 105749 [link]
18. S. Han, K. Shin, G. Henkelman, and C. B. Mullins*, "Selective Oxidation of Acetaldehyde to Acetic Acid on Pd-Au Bimetallic Model Catalysts", ACS Catalysis, 9, 5, 4360-4368 [link]
2018
17. H. Li†, K. Shin†, and G. Henkelman*, "Effects of Ensembles, Ligand, and Strain on Adsorbate Binding to Alloy Surfaces", Journal of Chemical Physics, 149, 17, 174705 [link]
16. S.-H. Cho†, K. R. Yoon†, K. Shin, J.-W. Jung, C. Kim, J. Y. Cheong, D.-Y. Youn, S. W. Song, G. Henkelman, and I.-D. Kim*, "Synergistic Coupling of Metallic Cobalt Nitride Nanofibers and IrOx Nanoparticles Catalysts for Stable Oxygen Evolution", Chemistry of Materials, 30, 17, 5941-5950 [link]
15. K. Kawashima†, J.-H. Kim, I. Cheong, K. Yubuta, K. Shin, Y. Liu, J. Lin, G. Henkelman, C. B. Mullins*, "Chloride Flux Growth of Idiomorphic AWO4 (A = Sr, Ba) Single Microcrystals", Crystal Growth and Design, 18, 9, 5301-5310 [link]
14. J.-H. Kim, K. Shin, K. Kawashima, D. H. Youn, J. Lin, T. E. Hong, Y. Liu, B. R. Wygant, J. Wang, G. Henkelman, and C. B. Mullins*, "Enhanced Activity Promoted by CeOx on a CoOx Electrocatalytic for the Oxygen Evolution Reaction", ACS Catalysis, 8, 5, 4257-4265 [link]
13. C. Lee, K. Shin, Y. J. Lee, C. Jung, and H. M. Lee, "Effects of Shell Thickness on Ag-Cu2O Core-shell Nanoparticles with Bumpy Structures for Enhancing Photocatalytic Activity and Stability", Catalysis Today, 303, 313-319 [link]
12. K. R. Yoon, K. Shin, J. Park, S.-H. Cho, C. Kim, J.-W. Jung, J. Y. Cheong, H. R. Byun, H. M. Lee, and I.-D. Kim*, "Brush-like Cobalt Nitride Anchored Carbon Nanofiber Membrane: Current Collector-catalyst Integrated Cathode for Long Cycle Li-O2 Batteries", ACS Nano, 12, 1, 128-139 [link]
2017
11. H. Ha†, M. Yoo†, H. An†, K. Shin, T. Han, Y. Sohn, S. Kim, S.-R. Lee, J. H. Han*, and H. Y. Kim*, "Design of Reduction Process of SnO2 by CH4 for Efficient Sn Recovery", Scientific Reports, 7, 1, 43839 [link]
10. K. Shin†, L. Zhang†, H. An, H. Ha, M. Yoo, H. M. Lee, G. Henkelman, and H. Y. Kim*, "Interface Engineering for a Rational Design of Poison-free Bimetallic CO Oxidation Catalysts", Nanoscale, 9, 16, 5244-5253 [link]
2011-2016
9. S. Kwon, K. Shin, K. Bang, H. Y. Kim, and H. M. Lee*, "CO Oxidation by MoS2-supported Au19 Nanoparticles: Effects of Vacancy Formation and Tensile Strain", Physical Chemistry Chemical Physics, 18, 19, 13232-13238 [link]
8. K. Bang, K. Shin, M. S. Ryu, S. Kwon, and H. M. Lee*, "Titanium-promoted Au-Ti Bimetallic Nanoparticles Catalysts for CO Oxidation: A Theoretical Approach", Catalysis Today, 265, 14-18 [link]
7. J. Koo†, S. Kwon†, N. R. Kim, K. Shin, and H. M. Lee*, "Ethylenediamine-enhanced Oxidation Resistivity of a Copper Surface During Water-based Copper Nanowire Synthesis", Journal of Physical Chemistry C, 120, 6, 3334-3340 [link]
6. N. R. Kim, K. Shin, I. Jung, M. Shim, and H. M. Lee*, "Ag-Cu Bimetallic Nanoparticles with Enhanced Resistance to Oxidation: A Combined Experimental and Theoretical Study", Journal of Physical Chemistry C, 118, 45, 26324-26331 [link]
5. K. Shin, D. H. Kim, and H. M. Lee* "Catalytic Characteristics of AgCu Bimetallic Nanoparticles in the Oxygen Reduction Reaction", ChemSusChem, 6, 6, 1044-1049 [link]
4. I. Jung, K. Shin, N. R. Kim, and H. M. Lee*, "Synthesis of Low-temperature-processable and Highly Conductive Ag Ink by A Simple Ligand Modification: The Role of Adsorption Energy", Journal of Materials Chemistry C, 1, 9, 1855-1862 [link]
3. K. Shin, D. H. Kim, S. C. Yeo, and H. M. Lee*, "Structural Stability of AgCu Bimetallic Nanoparticles and Their Application as a Catalyst: A DFT Study", Catalysis Today, 185, 1, 94-98 [link]
2. S. C. Yeo, D. H. Kim, K. Shin, and H. M. Lee*, "Phase Diagram and Structural Evolution of Ag-Au Bimetallic Nanoparticles: Molecular Dynamics Simulations", Physical Chemistry Chemical Physics, 14, 8, 2791-2796 [link]
1. D. H. Kim, K. Shin, and H. M. Lee*, "CO Oxidation on Positively and Negatively Charged Ag13 Nanoparticles", Journal of Physical Chemistry C, 115, 50, 24771-24777 [link]