THeoretical MAterials Design
Publications
Submitted
c. 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"
b. 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"
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
a. 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]
2024
51. 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]
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]