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Computational Materials Science Laboratory

Hyun You Kim's Group


Current Members

Graduate Students


Choi, Hyuk(최혁)

       Integrated Ph. D., 7th year

2018 B.S. Department of Materials Science and Engineering, Chungnam National University

Composite catalysts for preferential oxidation of CO

Single atom catalysts for water-gas shift reaction




Ui Young Lee‡, Dong In Jeong‡, Jun Seok Ha, Hyung Wook Choi, Jiwon Kim, Hyuck Gu Choi, Ju Hyeok Lee, Hyuk Choi, Hyun You Kim, Bong Kyun Kang*, Yoo Sei Park*, and Dae Ho Yoon*


Highly N-doped carbon shell-encapsulated Cobalt iron nano cube as hydrogen evolution reaction electrocatalysts for anion exchange membrane water electrolysis

Submitted, (2024)


Yoonseok Choi†, Hyunwoo Ha†, Jinwook Kim, Han Gil Seo, Hyuk Choi, Beomgyun Jeong, JeongDo Yoo, Ethan J. Crumlin, Graeme Henkelman, Hyun You Kim*, WooChul Jung*


Direct Electrochemical Oxidation of Methane at the Ceria/Gas Interface

Submitted, (2024)


Hyuk Choi†, Eunji Kang†, DongHwan Oh†, Sangwoo Kim, Mi Yoo, Ju Hyeok Lee,  Jieun Yun, Yejung Choi, Jongseok Kim, Jin-Seok Choi, Kug-Seung Lee, Young-Sang Yu, Chunjoong Kim, WooChul Jung*, and Hyun You Kim*


Modulated Structural and Electronic Ensemble Enhances Catalytic Performance of Pt Single-Atoms toward Preferential CO Oxidation

Submitted, (2024)


Hae In Lee‡, Myung Won Seo‡, Hyunjoung Kim, Hyuk Choi, Ju Hyeok Lee, Mi Yoo, Dong Hyun Kim,

Doyeon Lee,Hyun-Seok Cho, Chang-Hee Kim, Yong Sik Ok, Young-Woo Rhee, Hyun You Kim*, Kyubock Lee*, and Won Chul Cho* 


Multi-Step Mechanochemical Synthesis of Mesoporous SiC Using CO2 as a Feedstock

Submitted, (2024)


Jiwon Kim‡, Hyung Wook Choi‡, Hyuk Choi‡, Man Ho Han, Seok Bin Kwon, Hyung-Suk Oh*,  Hyun You Kim*, and Dae Ho Yoon*


Kinetic-Oriented Design of Pyrrolic-N induced Ni and C Dual Sites for Exceptional H2O Dissociation and Alkaline HER

Applied Catalysis B: Environmental, (2024)


Jungwoo Choi†, Hyuk Choi†, Ju Hyeok Lee, Eunji Kang, Hyuck Mo Lee*, and Hyun You Kim*


Controlling Mechanism of the Water-Gas Shift Reaction Activity Catalyzed by Au-Single-Atoms Supported on Multi-Component Oxides

Journal of Physical Chemistry C, Accepted (2024)


Haodong Wang, Hyuk Choi, Ryuichi Shimogawa, Yuanyuan Li, Hyun You Kim and Anatoly I. Frenkel*


Unravelling the origin of reaction-driven aggregation and fragmentation of atomically dispersed Pt catalyst on ceria support

Nanoscale, (2024)


Gunoh Lee†, Seong Cheol Jang†, Ju Hyeok Lee, Ji-Min Park, Byeongil Noh, Hyuk Choi, Hyukmin Kweon, Do Hwan Kim, Hyun You Kim*, Hyun-Suk Kim*, and Kyung Jin Lee*


Intrinsically Photopatternable High-k Polymer Dielectric for Flexible Electronics 

Advanced Functional Materials, (2024)


Kunmo Koo†, Joon Ha Chang†, Sanghyeon Ji†, Hyuk Choi, Seunghee H. Cho, Seung Jo Yoo, Jacob Choe, Hyo San Lee, Sang Won Bae, Jung Min Oh, Hee Suk Woo, Seungmin Shin, Kuntack Lee, Tae-Hong Kim, Yeon Sik Jung, Ji-Hwan Kwon, Ju Hyeok Lee, Yoon Huh, Sung Kang, Hyun You Kim, and Jong Min Yuk *


Abnormal Silicon Etching Behaviors in Nanometer-Sized Channels

Nano Lettes,  (2024)


Zhongkai Yu†, Yejung Choi†, Xinyu Shen†, Ji Won Jang, Woo Hyeon Jeong, Yuqi Li, Hyuk Choi, Hyungju Ahn, Sung Heum Park, Hyosung Choi*, Hyun You Kim*, and Bo Ram Lee* 


Phosphonic acid based bifunctional additive for high-performance blue perovskite light-emitting diodes

Nano Energy,  (2024)


Eunji Lee†, Beomjoon Jeon†‚ Hyuk Choi†, Jihun Kim, Jongseok Kim, Kwangjin An,

Hyun You Kim*, Jeong Young Park*‚ Si Woo Lee*

Insight into Synergistic Effect of Oxide-Metal Interface on Hot Electron Excitation

ACS Catalysis,  (2024)


Hyunjin Park†, Hyuk Choi†, Jongseok Kim, Sungmi Yoo, Hyun Jung Mun, Tae Joo Shin,

Jong Chan Won, Hyun You Kim*, and Yun Ho Kim*


Density Functional Theory-Based Approach For Dielectric Constant Estimation of Soluble Polyimide Insulators

Journal of Physical Chemistry B, (2024)

*Front cover Highlighted Article 


Se Yeon Park†, Dong-Bum Seo†, Hyuk Choi†, Saewon Kang, Soonmin Yim, Jin Kim,Jung Jae Hwan, Ju Hyeok Lee, Sun Sook Lee, Eui-Tae Kim, Dae Ho Yoon, Hyun You Kim*, Wooseok Song*, and Ki-Seok An*

Structural instability stimulated heteroatoms co-doping of two-dimensional quaternary semiconductor for optoelectronic applications

Advanced Functional Materials, (2024)


Woo Hyeon Jeong, Seongbeom Lee, Hochan Song, Xinyu Shen, Hyuk Choi, Yejung Choi,

Jonghee Yang, Jung Won Yoon, Zhongkai Yu, Jihoon Kim, Gyeong Eun Seok, Jeongjae Lee,
Hyun You Kim, Henry J. Snaith, Hyosung Choi*, Sung Heum Park* and Bo Ram Lee*

Synergistic Surface Modification for High Efficiency Perovskite Nanocrystal Light-Emitting Diodes: Divalent Metal Ion Doping and Halide-based Ligand Passivation

Advanced Science,  (2024)


Vandung Dao‡, Hyuk Choi‡, Sunny Yadava, Chiyeop Kim, Tuan Van Nguyen, Chen Kai, Periyayya, Uthirakumar, Quyet Van Le, Hyun You Kim*, In-Hwan Lee*


LaCeOx coupled N-doped graphene/Ru single-atoms as a binary-site catalyst for efficient hydrogen evolution based on hydrogen spillover

Applied Catalysis B: Environmental,  (2024) 



Baekman Kim, Changjae Lee, Jongseok Kim, Hyuk Choi, Hyungju Ahn, Dongkyu Kim, Yun Ho Kim*, Hyun You Kim*, and Dong Ki Yoon*


Synergistic Effect of Fluorination and Molecular Orientational Order on the Dielectric Properties of Low-κ Liquid Crystal Polymer Film

Chemistry of Materials,  (2023)


Young Eun Kim, Jeong Eun Park, Ju Hyeok Lee, Hyuk Choi, Wonhee Lee, You Na Ko, Hyun You Kim*, Ki Tae Park*


Ag Decorated-Cu2O Catalysts with Enhanced Selectivity of CO2 Electroreduction toward C2+ Products

Journal of Environmental Chemical Engineering, (2023) 


Dong-Gyu Kim‡, Hyuk Choi‡, Yoon‑Seo Kim, Dong-Hyeon Lee, Hye‑Jin Oh, Ju Hyeok Lee, Junghwan Kim, Seunghee Lee, Taewon Kim, Bongjin Kuh, Hyun You Kim*, Jin-Seong Park*


High-Performance PEALD-IGZO TFTs using Selective N2O Plasma Reactant beyond Mobility and Stability Trade-Off

ACS Applied Materials & Interfaces,  (2023) 


Jiwon Kim, Hyung Wook Choi, Jongseok Kim, Jung Hyeon Yoo, Dong In Jeong,

Ui Young Lee, Hyuk Choi, Bong Kyun Kang, Ki-Seok An*, Hyun You Kim*, Dae Ho Yoon*

Unveiling reactive origin through the in situ 2D core-shell formation, Ni(CN)2@Ni2P, derived from Hofmann-type MOF for water oxidation

Chemical Engineering Journal, 465, 142705 (2023) 


Taek-Seung Kim‡, Hyuk Choi‡, Daeho Kim, Hee Chan Song, Yusik Oh, Beomgyun Jeong, Jouhahn Lee, Ki-Jeong Kim, Jae Won Shin, Hye Ryung Byon, Ryong Ryoo, Hyun You Kim* and Jeong Young Park*


Catalytic boosting on AuCu bimetallic nanoparticles by oxygen-induced atomic restructuring

Applied Catalysis B: Environmental, 331, 122704 (2023) 


Hochan Song, Seul Gi Lim, Jonghee Yang, Jeongjae Lee, Hyuk Choi, Ju Hyeok Lee, Hyun You Kim*, Bo Ram Lee*, Hyosung Choi*


On the surface passivating principle of functional thiol towards efficient and stable perovskite nanocrystal solar Cells

Chemical Engineering Journal, 454, 140224 (2023) 



Eunji Kang†, Jungwoo Choi†, Hyuk Choi†, Jieun Yun, Ju Hyeok Lee, Mi Yoo, Hyuck Mo Lee*, and Hyun You Kim*

Gold Single-Atoms Confined at the CeOx-TiO2 Interfaces with Enhanced Low-Temperature Activity toward CO Oxidation

Nanotechnology, 34, 45703 (2023) 


Ye Eun Jeon†, You Na Ko†, Jongseok Kim, Hyuk Choi, Wonhee Lee, Young Eun Kim, Doohwan Lee,

Hyun You Kim, and Ki Tae Park*


Selective Production of Ethylene from CO2 over CuAg Tandem Electrocatalysts

Journal of Industrial and Engineering Chemistry, 116, 191 (2022) 


Daniel Tan, Wonhee Lee, Young Eun Kim, You Na Ko, Min Hye Youn, Ye Eun Jeon, Jumi Hong, Jeong Eun Park, Jaeho Seo, Soon Kwan Jeong, Yejung Choi, Hyuk Choi, Hyun You Kim*, Ki Tae Park*


In-Bi Electrocatalyst for the Reduction of CO2 to Formate in a Wide Potential Window

ACS Applied Materials & Interfaces, 14, 28890 (2022) 


Dung Van Dao, Hyuk Choi, Thuy T. D. Nguyen, Sang-Woo Ki, Gyu-Cheol Kim, Hoki Son, Jin-Kyu Yang,

Yeon-Tae Yu, Hyun You Kim*, and In-Hwan Lee*


Light-to-Hydrogen Improvement Based on Three-Factored Au@CeO2/Gr Hierarchical Photocatalysts

ACS Nano, 16, 7848 (2022) 


Mi Yoo†, Eunji Kang†, Hyunwoo Ha†, Jieun Yun†, Hyuk Choi, Tae Jun Kim, Jiho Min, Jin-Seok Choi,

Kug-Seung Lee, Namgee Jung, Sungtak Kim, Chunjoong Kim, Young-Sang Yu*, and Hyun You Kim*


Interspersing CeOx clusters to the Pt-TiO2 interfaces for catalytic promotion of TiO2-supported Pt nanoparticles

Journal of Physical Chemistry Letters, 13, 1719 (2022) 


Siwon Lee‡, Hyunwoo Ha‡, Kyung Taek Bae‡, Seunghyun Kim, Hyuk Choi, Jun Hyuk Kim, Jongsu Seo,

Jin Seok Choi,Yong Ryun Jo, Bong Joong Kim, Kang Taek Lee*, Hyun You Kim*, and  WooChul Jung*


A Measure of Active Interfaces in Supported Catalysts for High-temperature Reactions 

Chem, 8, 815 (2022)  


Mi Yoo, Eunji Kang, Hyuk Choi, Hyunwoo Ha, Richard Celestre, David A. Shapiro, Chunjoong Kim*,

Young-Sang Yu*, and Hyun You Kim*


Enhancing the inherent catalytic activity and stability of TiO2 supported Pt single-atoms at CeOx-TiO2 interfaces

Journal of Materials Chemistry A, 10, 5942 (2022) 

Front Cover Article: Single-Atom Catalysis Themed Issue



Dung Van Dao, Thuy T. D. Nguyen, Periyayya Uthirakumar, Yeong-Hoon Cho, Jin-Kyu Yang, Duy-Thanh  Tran, Thanh Duc Le, Yeon-Tae Yu, Hyuk Choi, Hyun You Kim, and In-Hwan Lee* 


Insightful understanding of hot-carrier generation and transfer in plasmonic Au@CeO2 core-shell photocatalysts for light-driven hydrogen evolution improvement

Applied Catalysis B: Environmental, 286, 119947 (2021) 


Yire Han, Byeong-Ju Park, Ji-Ho Eom, Venkatraju Jella, Swathi Ippili, S. V. N. Pammi, Jin-Seok Choi,

Hyunwoo Ha, Hyuk Choi, Cheolho Jeon, Kangho Park, Hee-Tae Jung, Sungmi Yoo, Hyun You Kim*, Yun Ho Kim*, and Soon-Gil Yoon*


Direct Growth of Highly Conductive Large-Area Stretchable Graphene

Advanced Science, 2003697 (2021) 


N. S. M. Viswanath, G. Krishnamurthy Grandhi, Ha Tran Huu, Hyuk Choi, Ha Jun Kim, Hyun You Kim*,

Chan-Jin Park*, and Won Bin Im*


Zero-Thermal-Quenching and Improved Chemical Stability of a UCr4C4-Type Phosphor via Crystal Site Engineering

Chemical Engineering Journal, 420, 127664 (2021) 


Hyeong Jin Kim, Hyuk Choi, Abhishek Kumar Sharma, Won G. Hong, Koo Shin, Hocheol Song, Hyun You Kim,

and Young Joon Hong*


Recyclable aqueous metal adsorbent: Synthesis and Cu(II) sorption characteristics of ternary nanocomposites of Fe3O4 nanoparticles@graphene–poly-N-phenylglycine nanofibers

Journal of Hazardous Materials, 401, 123283 (2021) 



Youngran Hong, Damien Thirion, Sarabanan Subramanian, Mi Yoo, Hyuk Choi, Hyun You Kim, J. Fraser Stoddart, and Caer T. Yavuz*


Precious metal recovery from electronic waste by a porous porphyrin polymer

Proceedings of the National Academy of Sciences of the United States of America, 117, 16174 (2020)


Mi Yoo, Young-Sang Yu, Hyunwoo Ha, Siwon Lee, Jin-Seok Choi, Sunyoung Oh, Eunji Kang, Hyuk Choi

Hyesung An, Kug-Seung Lee, Jeong Young Park, Richard Celestre, Matthew A. Marcus, Kasra Nowrouzi,

Doug Taube, David A. Shapiro, WooChul Jung*, Chunjoong Kim*, and Hyun You Kim*


A tailored oxide interface creates dense Pt single-atom catalysts with high catalytic activity

Energy & Environmental Science, 13, 1231 (2020) 

Back Cover Highlighted, 2020 


Sungmin Woo, Hyuk Choi, Seunghun Kang, Jegon Lee, Adrian David, Wilfrid Prellier, Yunseok Kim,  Hyun You Kim, and Woo Seok Choi*


Surface-orientation-dependent growth of SrRuO3 epitaxial thin films

Applied Surface Science, 499, 143924 (2020) 



Kwangmo Go, Kihyeoon Bae, Hyuk Choi, Hyun You Kim*, and Kyung Jin Lee*


Solar to steam generation via porous black membrane with tailored pore structures

ACS Applied Materials & Interfaces, 11, 48300 (2019) 


Sunyoung Oh, Hyunwoo Ha, Hanseul Choi, Changbum Jo, Jangkeun Cho, Hyuk Choi, Ryong Ryoo*,

Hyun You Kim*, and Jeong Young Park*


Oxygen Activation on the Interface between Pt Nanoparticle and Mesoporous Defective TiO2 during CO Oxidation

Journal of Chemical Physics, 151, 234716 (2019) 


Hyesung An, Mi Yoo, Hyunwoo Ha, Hyuk Choi, Eunji Kang, and Hyun You Kim*


Efficient Sn Recovery from SnO2 by Alkane (CxHy=2x+2, 0≤x≤4) Reduction

Scientific Reports, 9,16702 (2019) 


Hayk H. Nersisyan, Wan Bae Kim, Seong Hun Lee, Bung Uk Yoo, Hyuk Choi, Hyun You Kim, and Jong Hyeon Lee*


Control and theoretical modeling of the growth process of AIN six-fold and multifold armed dendritic crystal

Crystal Growth & Design, 19, 3244 (2019) 



Eunji Kang, Hyuk Choi, Ju Hyeok Lee, Hyun You Kim*


Density Functional Theory Study of Water Activation at Au-Ceria interfaces

Korean J. Mater. Res. (2021)


Hyuk Choi, Eunji Kang, Hyun You Kim*


Theoretical investigation of Water Adsorption chemistry of CeO2(111) Surfaces by Density Functional Theory

Korean J. Mater. Res. (2020)


Hyesung An, Hyunwoo Ha, Mi Yoo, Hyuk Choi, Hyun You Kim*


Density Functional theory Study of Separated Adsorption of O2 and CO on Pt@x(x=Pd, Ru, Rh, Au or Ag) Bimetallic Nanoparticles

Korean J. Mater. Res. (2018)



2023.09.01~2023.09.27, Inner-Shell Spectroscopy(ISS) Beamline (8-ID) in National Synchrotron Light Source II (NSLS-II) 방문 연구


2022.06.07~2022.06.24, COSMIC Beamline( in Advanced Light Source (ALS) 방문 연구


2019.12.07~2019.12.20, COSMIC Beamline( in Advanced Light Source (ALS) 방문 연구



2021, IUMRS-ICA, Hyuk Choi, Hyunwoo Ha, Sinmyung Yoon, Kwangjin An, Hyun You Kim*

DFT study for CO oxidation over Au Nanoparticles supported on CeO2 under catalytic reaction condition


2021, IUMRS-ICA, Hyuk Choi, Ju Hyeok Lee, Hyun You Kim*

Atomic Precision Design of Highly-reactive Single-Atom Catalysts through interface Engineering


2021, KSIEC, Hyuk Choi, Ju Hyeok Lee, Hyunwoo Ha, Hyesung An, EunJi Kang,  Hyun You Kim*

Design of Highly-reactive Single-Atom Catalysts through interface Engineering: Density Functional Theory study


2021, KSIEC, Hyuk Choi, Mi Yoo, Hyunwoo Ha, EunJi Kang, Ju Hyeok Lee, Sangwoo Kim,

Woochul Jung   Hyun You Kim*

Preferential oxidation of CO under H2-rich conditions catalyzed by Pt single-atoms


2020, KSIEC, Hyuk Choi, Mi Yoo, Hyunwoo Ha, EunJi Kang, Ju Hyeok Lee, Sangwoo Kim,

Woochul Jung   Hyun You Kim*

Preferential oxidation of CO under H2-rich conditions catalyzed by Pt single-atoms


 2019, ICMS, Hyuk Choi, Hyesung An, Hyunwoo Ha, Mi Yoo, Hyun You Kim*

Understanding surface segregation of Pd in Pd@Au nanoparticles under CO oxidation condition


2019, ICMS, Hyuk Choi, Hyesung An, Hyunwoo Ha, Mi Yoo, EunJi Kang, Hyun You Kim*

Research for a Poison-free CO Oxidation by Pt@Cu Core@shell Nanoparticle using Density Functional Theory


2019, 258th ACS National Meeting , Hyuk Choi, Hyunwoo Ha, Sinmyung Yoon, Kwangjin An, Hyun You Kim*

DFT study for CO oxidation over Au Nanoparticles supported on CeO2 under catalytic reaction condition


2018, ENGE, Hyuk Choi, Hyesung An, Hyunwoo Ha, EunJi Kang, Hyun You Kim*

Interface Engineering for a Poison-free CO Oxidation by Pt@Cu Core@Shell Nanoparticles 

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