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npj Computational Materials

Towards atom-level understanding of metal oxide catalysts for the oxygen evolution reaction with machine learning

Jaclyn R. Lunger, Jessica Karaguesian, Hoje Chun, Jiayu Peng, Yitong Tseo, Chung Hsuan Shan, Byungchan Han, Yang Shao-Horn∗ and Rafael Gómez-Bombarelli∗

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Small Methods

Hierarchical PtCuMnP nanoalloy for efficient hydrogen evolution and methanol oxidation

Padmini Basumatary+, Ji-Hyeok Choi+, Dimpul Konwar+, Anjalu Ramchiary, Byungchan Han*, Young Soo Yoon*

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Nanoscale Advances

First-principles Evaluation of Transition Metal Dichalcogenide-graphene Pairs Functionalized with Oxygen-containing Groups for Sodium-Ion Battery Anodes

Wonmyung Choi, Sung Jun Hong, Hoejeong Jeong, Byungchan Han*

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Biosensors and Bioelectronics

Active site engineering of Zn-doped mesoporous ceria toward highly efficient organophosphorus hydrolase-mimicking nanozyme

Junsang Lee, Xuan Ai Le, Hoje Chun, Trung Hieu Vu, Daeeun Choi, Byungchan Han, Moon Il Kim, and Jinwoo Lee

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Applied Surface Science 

Design a multiphase interfaced Ge(GeOx )/T-Nb2O5-x /C anode with synergistic high capacity and durability for Li-ion batteries

Wei Tao, Hoje Chun, Suseong Hyun, Byungchan Han*

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ACS Catalysis

Effect of Activating Nickel-Molybdenum Catalyst in Anion Exchange Membrane Water Electrolyzer

Lee, Wonjae; Yun, Hyebin; Kim, Yong Min; Jeon, Sun Seo; Chung, Hoon Taek; Han, Byungchan; Lee, Hyunjoo

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ACS Catalysis

Increasing CO binding energy and defects by preserving Cu oxidation state via O2 plasma-assisted N doping on CuO enables high C2+ selectivity and long-term stability in electrochemical CO2 reduction

Park, Dong Gyu; Choi, Jae Won; Chun, Hoje; Jang, Hae Sung; Lee, Heebin; Choi, Won Ho; Moon, Byeong Cheul; Kim, Keon-Han; Kim, Min Gyu; Choi, Kyung Min; Han, Byungchan; Kang, Jeung Ku

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Matter

Closed-loop optimization of nanoparticle synthesis enabled by robotics and machine learning

Jungwon Park, Young Min Kim, Seonghun Hong, Byungchan Han, Ki Tae Nam, Yousung Jung

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Applied Surface Science

First-principles Design of Highly Active and Durable Ti55Cx@Pt92 Nanocatalyst for Oxygen Reduction Reaction through Charge Control at Nanointerfaces

Hyebin Yun, Sung Jun Hong, Joonhee Kang, Byungchan Han*

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Journal of Materials Chemistry A

First-Principles Study on Ultrafast Li-ion Diffusion in Halospinel Li2Sc2/3Cl4 Through Multichannels Designed by Aliovalent Doping

Suseong Hyun+, Hoje Chun+, Minjoon Hong, Joonhee Kang, Byungchan Han*

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Scientific Reports

Method for 3D atomic structure determination of multi-element nanoparticles with graphene liquid-cell TEM

Junyoung Heo, Dongjun Kim, Hyesung Choi, Sungin Kim, Hoje Chun,

Cyril Reboul, Cong T. S. Van, Dominika Elmlund, Soonmi Choi, Kihyun Kim, Younggil Park, Hans Elmlund, Byungchan Han, Jungwon Park

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Advanced Functional Materials

Active Motif Change of Ni-Fe Spinel Oxide by Ir Doping for Highly Durable and Facile Oxygen Evolution Reaction

Sukhwa Hong, Kahyun Ham, Jeemin Hwang, Sinwoo Kang, Min Ho Seo, Young-Woo Choi, Byungchan Han, Jaeyoung Lee*, Kangwoo Cho*

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Applied Surface Science

First-principles Design of an Ultralow Frictional Interface of a Black Phosphorus and Graphene Heterostructure with Oxide Functionalization and High-Pressure Conditions

Hoejeong Jeong, Sung Jun Hong, Joon Seok Kyeong, Kee Yang Lee, Byungchan Han*

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Energy & Environmental Materials

Sodium-coordinated polymeric phthalocyanines as stable high-capacity organic anodes for sodium-ion batteries

Jeongyeon Lee,† Yoonbin Kim,† Soyong Park, Kang-Ho Shin, Gun Jang, Min Jun Hwang, Daekyu Kim, Kyung-Ah Min, Ho Seok Park, Byungchan Han,* Dennis K. P. Ng,* and Lawrence Yoon Suk Lee*

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Chemical Engineering Journal

Methane Partial Oxidation by Monomeric Cu Active Center Confined on ZIF-7

Hyesung Lee‡, Choah Kwon‡, Changjoon Keum, Hee-Eun Kim, Hyunjoo Lee, Byungchan Han* and Sang-Yup Lee**

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Water research

Selective Removal of Radioactive Iodine from Water Using Reusable Fe@Pt Adsorbents 

Hwakyeung Jeong‡, Dong Woo Lee‡, Sung Jun Hong, Jihye Kim, Minsik Kim, Junhyuck Kim, Hyeon Seok Lee, Tae-Hong Park, Hee-Kyung Kim, Jai Il Park, Jong-Yun Kim, Sang Ho Lim, Taeghwan Hyeon, Byungchan Han* and Sang-Eun Bae* 

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ACS Nano

Tuning the Site-to-Site Interaction in Ru–M (M = Co, Fe, Ni) Di-atomic Electrocatalysts to Climb up the Volcano Plot of Oxygen Electroreduction

Mengjie Liu, Hoje Chun, Tsung-Cheng Yang, Sung Jun Hong, Chia-Min Yang*, Byungchan Han* and Lawrence Yoon Suk Lee*

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Environmental Advances

Efficient Removal of 2-Chloroethyl Ethyl Sulfide in Solution under Solar Light by Magnesium Oxide-decorated Polymeric Carbon Nitride Photocatalysts and Mechanism Investigation

Lei Liu, Kyung-Ah Min, Muhammad Tayyab, Byungchan Han*, Chang-Ha Lee*

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Environmental Advances

Efficient Removal of 2-Chloroethyl Ethyl Sulfide in Solution under Solar Light by Magnesium Oxide-decorated Polymeric Carbon Nitride Photocatalysts and Mechanism Investigation

Lei Liu, Kyung-Ah Min, Muhammad Tayyab, Byungchan Han*, Chang-Ha Lee*

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Applied Surface Science

N- and B-doped Fullerene as Peroxidase- and Catalase-like Metal-free Nanozymes with pH-switchable Catalytic Activity: A First-principles Approach

Sung Jun Hong, Hoje Chun, Minjoon Hong, Byungchan Han*

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Applied Catalysis B: Environmental

Tuning the electronic structure and inverse degree of inverse spinel ferrites by integrating samarium orthoferrite for efficient water oxidation

Juhyung Choi,† Daekyu Kim,† Sung Jun Hong,† Xiandi Zhang, Hwichan Hong, Hoje Chun, Byungchan Han,* Lawrence Yoon Suk Lee,* and Yuanzhe Piao*

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The Journal of Materials Chemistry C 

[INSIDE BACK COVER SELECTED] 

Slow excitonic carrier cooling in Sr-doped PbS nanocrystals for hot carrier devices: an integrated experimental and first-principles approach 

Sivalingam Muthu Mariappan‡; Sung Jun Hong‡; Byungchan Han; Mohd Shkir; Elangovan Vinoth; Stella Mary; K. Janani Archana; Balasubramanian Karthikeyan; Hamed Algarnic ; Salem AlFaify 

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ChemNanoMat

3-Dimensional Scanning of Entire Unit Cells in Single Nanoparticles

Junyoung Heo; Dohun Kang; Sungin Kim; Hoje Chun; Byungchan Han; Byung Hyo Kim; Jungwon Park

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Science Talks

DFT Calculations and Machine Learning Approach to Predict Catalytic Properties of Nanoscale Electrocatalysts in Solution for Clean Fuel Generation

 Byungchan Han

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Applied Surface Science

Outstanding Stability of Gd-doped UO2 against Surface Oxidation: First-principles Study

Minjoon Hong; Hoje Chun; Choah Kwon; Byungchan Han*

Two-dimensional Palladium Phosphoronitri

ACS Applied Materials & Interfaces

Two-dimensional Palladium Phosphoronitride for Oxygen Reduction

Koh, See Wee; Hu, Jie; Chun, Hoje; Yu, Peng; Ge, Junyu; Sun, Zixu; Hong, Wei; Liu, Qiunan; Nam, Kyungju; Han, Byungchan; Liu, Zheng; Li, Hong

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The Journal of Physical Chemistry C

Theoretical Investigation of the Active Sites in N‑Doped Graphene Bilayer for the Oxygen Reduction Reaction in Alkaline Media in PEMFCs

Nguyet N. T. Pham, Kwang Ho Kim, Byungchan Han, and Seung Geol Lee*

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Nature 

Metastable Hexagonal Close-Packed Palladium Hydride in Liquid Cell TEM

Jaeyoung Hong, Jee-Hwan Bae, Hyesung Jo, Hee-Young Park, Sehyun Lee, Sung Jun Hong, Hoje Chun …… Byungchan Han, Sungho Jin, Taeghwan Hyeon, Jungwon Park, Chang Yun Son*, Yongsoo Yang*, Young-Su Lee*, Sung Jong Yoo*, Dongwon Chun*

Accelerated N2 Reduction Kinetics in Hybrid Interfaces of NbTiO4 and Nitrogen-doped Carbon

Applied Catalysis B : Environmental

Accelerated N2 Reduction Kinetics in Hybrid Interfaces of NbTiO4 and Nitrogen-doped Carbon Nanorod via Synergistic Electronic Coupling Effect

David Kumar Yesudoss a+, Hoje Chun b+, Byungchan Han b *, and Sangaraju Shanmugam a*

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Advanced Energy Materials

Interfacing or Doping? Role of Ce in Highly Promoted Water Oxidation of NiFe-Layered Double Hydroxide

Mengjie Liu, Kyung-Ah Min, Byungchan Han,* and Lawrence Yoon Suk Lee*

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Journal of Material Chemistry A

CO2-Selective Zeolitic Imidazolate Framework Membrane on Graphene Nanoribbon: Experimental and Theoretical Studies

Eunji Choi‡, Sung Jun Hong‡, Junhe Chen‡, Yeong Jae Kim, Yunkyu Choi, Ohchan Kwon, Kiwon Eum, Ji Il Choi, Seung Soon Jang*, Byungchan Han*, Dae Woo Kim*

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Advanced Energy Materials

Interfacing or Doping? Role of Ce in Highly Promoted Water Oxidation of NiFe-Layered Double Hydroxide

Mengjie Liu, Kyung-Ah Min, Byungchan Han,* and Lawrence Yoon Suk Lee*

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Advanced Energy Materials

Genetic Manupulation of M13 Bacteriophage for Enhancing the Efficiency of Virus inoculated Perovskite Solar Cells with a Certified Efficiency of 22.3%

Jiye Han+, Kyusun Kim+, Jeong-Seok Nam+, Sung Jun Hong, Eun Jung Choi, Dawoon Kim, In Chung, Hao-Sheng Lin, Tae-Dong Kim, Michael S. Strano, Byungchan Han, Jin-Woo Oh*, Hyung Do Kim* and Il Jeon*

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Journal of Material Chemistry A

Design of unique anion framework in halospinel for outstanding performance of all solid-state Li-ion battery: First-principles approach

Hoje Chun, Kyungju Nam, Sung Jun Hong, JoonHee Kang, Byungchan Han

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Small Methods

Laser-ablated Red Phosphorus on Carbon Nanotube Film for Accelerating Polysulfide Conversion towards High-Performance and Flexible Lithium–Sulfur Batteries

Jeongyeon Lee, Hyeonjun Song, Kyung-Ah Min, Quanyi Gao, Daekyu Kim, Zhieng, Byungchan Han, Youngjun Jung*. Lawrence Yoon Suk Lee*

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Chem Catalysis (Cell Press) [FRONT COVER SELECTED]

First-principles Data Integrated Machine-learning Approach for High-throughput Searching of Ternary Electrocatalyst towards Oxygen Reduction Reaction

Hoje Chun†, Eunjik Lee†, Kyungju Nam, Ji-Hoon Jang, Woomin Kyoung, Seung Hyo Noh*, Byungchan Han*

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The Journal of Physical Chemistry Letters [FRONT COVER SELECTED]

First-Principles based Machine-learning Molecular Dynamics for Crystalline Polymers with Van der Waals Interactions

Sung Jun Hong†, Hoje Chun†, Jehyun Lee, Byung-Hyun Kim, Min Ho Seo, Joonhee Kang, Byungchan Han

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ACS Applied Materials & Interfaces

Fluorine-decorated graphene nanoribbons for an anticorrosive PEMFC

Song Jin†, Seung Yong Yang†, Jong Min Lee, Mun Seon Kang, Sung Mook Choi, Wook Ahn, Xolile Fuku, Byungchan Han, Min Ho Seo

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Applied Surface Science

Dramatic Catalytic Activation of Kinetically Inert Disilane Hydrolysis in Metallic Iron Particulate via Barrierless Chemical Dissociation: First-Principles Study

Wei Tao†, Hyunwook Jung†, Tae In Ryu, Seung-Ryul Hwang, Byungchan Han∗

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Materials Chemistry Frontier

Two-dimentional palladium diselenide for oxygen reduction reaction

See Wee Koh†, Jie Hu†, Jeemin Hwang†, Peng Yu†, Zixu Sun, Qiunan Liu, Wei Hong, Junyu Ge, Jipeng Fei, Byungchan Han*,  Zheng Liu*, Hong Li*

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Journal of Alloys and Compounds

n-type thermoelectric properties of a hexagonal SiGe polymorph superior to a cubic SiGe

Sung Jun Hong,  Hoje Chun, Choah Kwon, Byungchan Han*

Applied Surface Science

Unraveling the selective etching mechanism of silicon nitride over silicon dioxide by phosphoric acid: First-principles study

Soyong Park†, Hyunwook Jung†, Kyung-Ah Min, Junyeop Kim, Byungchan Han*

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Advanced Functional Materials

Pore Tuning of Metal–Organic-Framework Membrane Anchored on Graphene-Oxide Nanoribbon, Advanced Functional Materials

Eunji Choi, Sung Jun Hong, Yong-Jae Kim, Seung Eun Choi, Ji Hoon Kim, Yunkyu Choi, Junhyeok Kang, Ohchan Kwon, Kiwon Eum, Byungchan Han, Dae Woo Kim*

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Biosensors and Bioelectronics

Optical bioelectronic nose of outstanding sensitivity and selectivity toward volatile organic compounds implemented with genetically engineered bacteriophage: Integrated study of multi-scale computational prediction and experimental validation

Jungyun Park†, Jong-Min Lee†, Hoje Chun, Yujin Lee, Sung Jun Hong, Hyunwook Jung, Ye-Ji Kim, Won-Geun Kim, Vasanthan Devaraj, Eun Jung Choi, Jin-Woo Oh*, Byungchan Han*

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Applied Surface Science

Catalytic activity of Ni3Mo surfaces for hydrogen evolution reaction: A density functional theory approach

Nguyet N. T. Pham, Sung Gu Kang*, Hyoung-Juhn Kim, Chanho Pak, Byungchan Han and Seung Geol Lee*

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Materials Today Nano

High quantum efficiency and stability of biohybrid quantum dots nanojunctions in bacteriophage-constructed perovskite

Jong-Min Lee+, Jin Woo Choi+, Il Jeon+, Ye Zhu, Tao Yang, Hoje Chun, Byungchan Han*, Myungkwan Song*, Jin-Woo Oh* and Chuanbin Mao*

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Applied Catalysis B

Ni Nanoparticles on Active (001) Facet-Exposed Rutile TiO2 Nanopyramid Arrays for Efficient Hydrogen Evolution

Yong Li, Kyung-Ah Min, Byungchan Han* and Lawrence Yoon Suk Lee*

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