Publication_~2019 | HANS group

KIC News

Development of First-Principles Database Driven Machine Learning Potential for Multi-scale Simulations

Joonhee Kang and Byungchan Han*

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Chemical Engineeing Journal

Design of Highly Efficient Adsorbents for Removal of Gaseous Methyl Iodide Using Tertiary Amine-Impregnated Activated Carbon: Integrated Experimental and First-principles Approach

Keon Ho+, Hoje Chun+, Hyung Chae Lee, Yunjo Lee, Seulah Lee, Hyunwook Jung, Byungchan Han,* and Chang-Ha Lee,*

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International Journal of Energy Research

Integrated study of experiment and first-principles computation for the characterization of a corium type ZrO8 complex in a Zr-doped fluorite UO2

Jeongmook Lee+, Choah Kwon+, Jandee Kim, Young-Sang Youn, Jong-Yun Kim, Byungchan Han* and Sang Ho Lim*

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Applied Surface Science

Design of active bifunctional electrocatalysts using single atom doped transition metal dichalcogenides

Jeemin Hwang, Seung Hyo Noh and Byungchan Han*

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Applied Surface Science

First-Principles Computational Design of Unknown Flat Arsenene Epitaxially Grown on Copper Substrate

Joonhee Kang, Seung Hyo Noh, and Byungchan Han*

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Electrochimica Acta

Unexpectedly High Energy Density of a Li-Ion Battery by Oxygen Redox in LiNiO2 Cathode: First-Principles Study

Daehyeon Choi, Joonhee Kang, Byungchan Han*

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Journal of Industrial and Engineering Chemistry

Elucidation of Hydrolysis Reaction Mechanism of Tungsten Hexafluoride (WF6) Using First-Principles Calculations

Hyunwook Jung, Jeemin Hwang, Hoje Chun, Byungchan Han*

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Journal of Industrial and Engineering Chemistry

First-Principles Prediction of Universal Relation Between Exchange Current Density and Adsorption Energy of Rare-Earth Elements in a Molten Salt

Choah Kwon, Joonhee Kang, Seung Hyo Noh and Byungchan Han*

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Current Opinion in Electrochemistry

First-principles computational approach for innovative design of highly functional electrocatalysts in fuel cells

Seunghyo Noh, Jeemin Hwang, Joonhee Kang, Byungchan Han*

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Journal of Materials Chemistry A

Tuning the Catalytic Activity of Heterogeneous Two-dimensional Transition Metal Dichalcogenide for Hydrogen Evolution

Seung Hyo Noh, Jeemin Hwang, Joonhee Kang, Min Ho Seo, Daehyeon Choi, Byungchan Han*

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Accounts of Materials & Surface Research

Understanding of metals encapsulated in carbon layers and their electrocatalytic applications

Seung Hyo Noh, Jeemin Hwang, Byungchan Han*, Takeo Ohsaka*

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Phys. Chem. Chem. Phys.

First-Principles Database Driven Computational Neural Network Approach to the Discovery of Active Ternary Nanocatalysts for Oxygen Reduction Reaction

Joonhee Kang, Seung Hyo Noh, Jeemin Hwang, Hoje Chun Hansung Kim, Byungchan Han*

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Journal of Materials Chemistry A

Electrocatalytic Activity of Electrochemically Dealloyed PdCu3 Intermetallic Compound towards Oxygen Reduction Reaction in Acidic Media

Takao Gunji,†* Seung Hyo Noh,† Fuma Ando, Toyokazu Tanabe, Byungchan Han,Takeo Ohsaka and Futoshi Matsumoto*

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Applied Catalysis B

Bifunctionally Active and Durable Hierarchically Porous Transition Metal-based Hybrid Electrocatalyst for Rechargeable Metal-Air Batteries

Min Ho Seo, Moon Gyu Park, Dong Un Lee, Xiaolei Wang, Wook Ahn, Seung Hyo Noh, Sung Mook Choi, Zachary P. Cano, Byungchan Han and Zhongwei Chen*

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Electrochimica Acta

The Effect of Alloying of Transition Metals (M = Fe, Co, Ni) with Palladium Catalysts on the Electrocatalytic Activity for the Oxygen Reduction Reaction in Alkaline Media

TakaoGunji, Ryo H. Wakabayashi, Seung Hyo Noh, Byungchan Han, Futoshi Matsumoto*, Francis J. DiSalvo*, Héctor D. Abruña*

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J. Phy. Chem. C.

Universal Scaling Relationship to Screen an Efficient Metallic Adsorbent for Adsorptive Removal of Iodine Gas Under Humid Conditions: First-Principles Study

Hoje Chun, Joonhee Kang, Byungchan Han*

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Physical Chemistry Chemical Physics

First-Principles Study on Thermodynamic Stability of Hybrid Interfacial Structure of LiMn2O4 Cathode and Carbonate Electrolyte in Li-Ion Battery

Daehyeon Choi, Joonhee Kang, Jinwoo Park, and Byungchan Han*

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International Journal of Energy Research

First Principles Computational Studies of Spontaneous Reduction Reaction of Eu(III) in Eutectic LiCl-KCl Molten Salt

Choah Kwon, Seung Hyo Noh, Hoje Chun, Il Soon Hwang, Byungchan Han*

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Journal of Physical Chemistry C

First Principles Computational Screening of Highly Active Pyrites Catalysts for Hydrogen Evolution Reaction Through a Universal Relation with a Thermodynamic Variable

Joonhee Kang, Jeemin Hwang, Byungchan Han*

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Advanced Energy Materials (Communication)

High Activity Hydrogen Evolution Catalysis by Uniquely Designed Amorphous/Metal Interface of Core-shell Phosphosulfide/N-doped CNTs

Dong Jun Li, Joonhee Kang , Ho Jin Lee, Dong Sung Choi, Sung Hwan Koo, Byungchan Han, Sang Ouk Kim

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Journal of Hazardous Materials

First Principles Computational Study on Hydrolysis of Hazardous Chemicals Phosphorus Trichloride and Oxychloride (PCl3 and POCl3) Catalyzed by Molecular Water Clusters

Hyunwook Jung, Joonhee Kang, Hoje Chun, Byungchan Han*

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Nanoscale

Carrier scattering in quasi-free standing graphene on hexagonal boron nitride

Sun Jun Kim, Byeongho Park, Seung Hyo Noh, Hyong Seo Yoon, Juyeong Oh, SangHyuk Yoo, Keonwook Kang, Byungchan Han and Seong Chan Jun*

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ACS Applied Material Interfaces

Effective Trapping of Lithium Polysulfides Using a Functionalized Carbon Nanotube-Coated Separator for Lithium-Sulfur Cells with Enhanced Cycling Stability

Rubha Ponraj, Aravindaraj Govindaraj Kannan, Jun Hwan Ahn, Jae Hee Lee, Joonhee Kang, Byungchan Han, and Dong-Won Kim

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International Journal of Hydrogen Energy

Specific approaches to dramatic reduction in stack activation time and perfect long-term storage for high-performance air-breathing polymer electrolyte membrane fuel cell

Seung Yong Yang, Dong-Jun Seo, Myeong-Ri Kim, Won-Young Choi, Young-Gi Yoon, Min-Ho Seo, Beom-Jun Kim, Chi-Young Jung, Hansung Kim*, Byungchan Han*, Tae-Young Kim*

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Nanoscale

Self-assembled nitrogen doped fullerenes and their catalysis for fuel cell and rechargeable metal-air battery applications

Seung Hyo Noh, Jeemin Hwang, Choah Kwon, Byungchan Han*

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Journal of the Korean Institue of Surface Engineering

First Principles Computational Study of Surface Reactions Toward Design Concepts of High Functional Electrocatalysts for Oxygen Reduction Reaction in a Fuel Cell System

Jeemin Hwang, Seunghyo Noh, Joonhee Kang, Byungchan Han*

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Chemistry of Materials

Enhanced Electrocatalytic Activity of Carbon-Supported Ordered Intermetallic Palladium-Lead (Pd3Pb) Nanoparticles towards Electrooxidation of Formic Acid

Takao Gunji, Seung Hyo Noh, Toyokazu Tanabe, Byungchan Han, Chiao Yin Nien, Takeo Ohsaka, Futoshi Matsumoto*

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Electrochimica Acta

Synthesis of Durable Small-sized Bilayer Au@Pt Nanoparticles for High Performance PEMFC Catalysts

Altansukh Dorjgotov§, Yukwon Jeon§, Jeemin Hwang§, Byambasuren Ulziidelger, Hyeong Su Kim, Byungchan Han*, and Yong-Gun Shul*

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Physical Chemistry Chemical Physics

First Principles Computational Study on Adsorption Mechanism of Organic Methyl Iodide Gas in Triethylenediamine Impregnated Activated Carbon

Hoje Chun, Joonhee Kang, Byungchan Han*

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Journal of Power Sources

Fast Stack Activation Procedure and Effective Long-term Storage for High-performance Polymer Electrolyte Membrane Fuel Cell

Seung Yong Yang; Dong-Jun Seo; Myeong-Ri Kim; Min Ho Seo; Sun-Mi Hwang; Yong-Min Jung; Beom-Jun Kim; Young-Gi Yoon; Byungchan Han; Tae-Young Kim*

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Crystal Growth&Design

Experimental growth of new 6-fold symmetry patterned microcrystals of AlN: Equilibrium structures and growth mechanism

Hayk H. Nersisyana, Dae-Young Kim, Bung-Uk Yoo, Woo-Jong Kang, Byungchan Han*, Jong-Hyeon Lee*

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NPG Asia Materials

Towards a comprehensive understanding of FeCo coated with N-doped carbon as a stable bi-functional catalyst in acidic media

Seung Hyo Noh, Min Ho Seo, Joonhee Kang, Takeyoshi Okajima, Byungchan Han*, Takeo Ohsaka*

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Scientific Reports

Increasing strength and conductivity of Cu alloy through abnormal plastic deformation of an intermetallic compound

Seung Zeon Han , Sangshik Kim , Jehyun Lee , Masahiro Goto , Hyung Giun Kim , Byungchan Han, Kwang Ho Kim, Sung Hwan Lim

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The Journal of Physical Chemistry Letters

First-Principles Design of Graphene-Based Active Catalysts for Oxygen Reduction and Evolution Reactions in the Aprotic Li-O2 Battery

Joonhee Kang, Jong-Sung Yu*, Byungchan Han*

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The Journal of Physical Chemistry Letters

First-Principles Characterization of the Unknown Crystal Structure and Ionic Conductivity of Li7P2S8I as a Solid Electrolyte for High-Voltage Li Ion Batteries

Joonhee Kang, Byungchan Han*

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Scientific Reports

Oxygen-Deficient Zirconia (ZrO2-x): A New Material for Solar Light Absorption

Apurba Sinhamahapatra, Jong-Pil Jeon, Joonhee Kang, Byungchan Han*, and Jong-Sung Yu*

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International Journal of Energy Research

First-principles based computational study on nucleation and growth mechanisms of U on Mo(110) surface solvated in an eutectic LiCl-KCl molten salt

Choah Kwon, Joonhee Kang, Byungchan Han*

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Journal of the American Chemical Society

A new family of perovskite catalysts for oxygen-evolution reaction in alkaline media: BaNiO3 and BaNi0

Jin Goo Lee, Jeemin Hwang, Ho Jung Hwang, Ok Sung Jeon, Jeongseok Jang, Ohchan Kwon, Yeayeon Lee, Byungchan Han*, and Yong-Gun Shul*

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Electrochimica Acta

First principles study of the thermodynamic and kinetic properties of U in an electrorefining system using molybdenum cathode and LiCl-KCl eutectic molten salt

Choah Kwon, Joonhee Kang, Woojong Kang, Dohyun Kwak, Byungchan Han*

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Applied Material & Interfaces

Improved Corrosion Resistance and Mechanical Properties of CrN Hard Coatings with an Atomic Layer Deposited Al2O3 Interlayer

Zhixin Wan, Teng Fei Zhang, Han-Bo-Ram Lee, Ji Hoon Yang, Woo Chang Choi, Byungchan Han, Kwang Ho Kim*, and Se-Hun Kwon*

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Scientific Reports

Reliable and cost effective design of intermetallic Ni2Si nanowires and direct characterization of its mechanical properties

Seung Zeon Han, Joonhee Kang, Sung-Dae Kim, Si-Young Choi, Hyung Giun Kim, Jehyun Lee, Kwangho Kim, Sung Hwan Lim* and Byungchan Han*

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Scientific Reports

Design of exceptionally strong and conductive Cu alloys beyond the conventional speculation via the interfacial energy-controlled dispersion of γ-Al2O3 nanoparticles

Seung Zeon Han, Kwang Ho Kim, Joonhee Kang, Hongrae Joh, Sang Min Kim, Jee Hyuk Ahn, Jehyun Lee, Seunghwan Lim*, Byungchan Han*

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Journal of Material Chemistry A

Design of Active and Durable Catalyst for Oxygen Reduction Reaction Using Encapsulated Copper with Nitrogen Doped Carbon Shell (Cu@N-C) Activated by CO2 Treatment

Seung Hyo Noh, Min Ho Seo, Xiao Ye, Yuki Makinose, Takeyoshi Okajima, Nobuhiro Matsushita, Byungchan Han* and Takeo Ohsaka*

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Nano Research

First Principles Computational Study of Highly Stable and Active Ternary PtCuNi Nanocatalyst for Oxygen Reduction Reaction

Seung Hyo Noh, Byungchan Han*, and Takeo Ohsaka*

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ACS Applied Materials & Interfaces

First-Principles Study on the Thermal Stability of LiNiO2 Materials Coated by Amorphous Al2O3 with Atomic Layer Thickness

Joonhee Kang, and Byungchan Han*

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Journal of Power Sources

Integrated study of first principles calculations and experimental measurements for Li-ionic conductivity in Al-doped solid-state LiGe2(PO4)3 electrolyte

Joonhee Kang, Habin Chung, Chilhoon Doh, Byoungwoo Kang*, and Byungchan Han*

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Journal of Materials Chemistry A

Theoretical insight into highly durable iron phthalocyanine derived non-precious catalyst for oxygen reduction reaction

Min Ho Seo, Drew Higgins, Gaopeng Jiang, Sung Mook Choi, Byungchan Han* and Zhongwei Chen*

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ChemCatChem

First Principles Study of Morphology, Doping Level and Water Solvation Effects on Catalytic Mechanism of a Graphene Towards Oxygen Reduction Reaction

Dohyun Kwak, Abhishek Khetan, Seunghyo Noh, Prof. Heinz Pitsch , Prof. Byungchan Han

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ChemSusChem

Toward new fuel cell support materials: A theoretical and experimental study of nitrogen-doped graphene

Min Ho Seo, Sung Mook Choi, Eun Ja Lim, In Hye Kwon, Joon Kyo Seo, Seung Hyo Noh, Won Bae Kim, Byungchan Han*

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Journal of the Korean Physical Society

First-principles calculations of the thermodynamic properties of transuranium elements in a molten salt medium

Seunghyo Noh, Dohyun Kwak, Juseung Lee, Joonhee Kang, Byungchan Han*

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Electrochimica Acta (Special Edition)

First principles study of oxygen reduction reaction mechanisms on N-doped graphene with a transition metal support

Seung Hyo Noh, Do Hyun Kwak, Min Ho Seo, Takeo Ohsaka, Byungchan Han*

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International Journal of Energy Research

Multi-scale Computational Study of the Molten-salt Based Recycling of Spent Nuclear Fuels

Dohyun Kwak, Seunghyo Noh, Byungchan Han*

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Energy

First principles thermodynamic studies for recycling spent nuclear fuels using electrorefining with a molten salt electrolyte

Seunghyo Noh, Joonhee Kang, Dohyun Kwak, Peter Fisher, Byungchan Han*

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Nanoscale

First principles computational study on the electrochemical stability of Pt-Co nanocatalysts

Seung Hyo Noh, Min Ho Seo, Joon Kyo Seo, Peter Fischer and Byungchan Han *

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Asian Journal of Chemistry

Lithium Alloying Potentials of Silicon as Anode of Lithium Secondary Batteries

Chil-Hoon Doh* , Min-Wook Oh, Byungchan Han

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Journal of Power Sources

First-principles thermodynamic study of the electrochemical stability of Pt nanoparticles in fuel cell applications

Joon KyoSeo, Abhishek Khetan, Min Ho Seo, Hasuck Kim, Byungchan Han

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Applied Catalysis B: Environmental

The graphene-supported palladium and palladium-yttrium nanoparticles for the oxygen reduction and ethanol oxidation reactions: Experimental and Computational validation

Min Ho Seo, Sung Mook Choi, Joon Kyo Seo, Seung Hyo Noh, Won Bae Kim, Byungchan Han

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Journal of Alloys and Compounds

Tellurium Evaporation Annealing for P-type Bismuth-antimony telluride Thermoelectric Materials

Dong Hwan Kim, In Hye Kwon, Cham Kim, Byungchan Han, Hee-Joong Im, Hoyoung Kim

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Korean Industrial Chemistry News

제일원리전산을 이용한 고성능 에너지소재설계

한병찬, 노승효, 서준교, 권인혜, 서민호

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The Journal of Physical Chemistry C

First-Principles Based Analysis of the Electrocatalytic Activity of the Unreconstructed Pt(100) Surface for Oxygen Reduction Reaction

Byungchan Han, Venkatasubramanian Viswanathan, Heinz Pitsch

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Journal of Electrochemical Science and Technology

Analysis on the Formation of Li4SiO4 and Li2SiO3 through First Principle Calculations and Comparing with Experi-mental Data Related to Lithium Battery

Chil-Hoon Doh, Angathevar Veluchamy, Min-Wook Oh, Byungchan Han

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8.

Bulletin of the Korean Chemical Society

Structures and Formation Energies of LixC6 (x=1-3) and its Homologues for Lithium Rechargeable Batteries

Chil-Hoon Doh, Byungchan Han, Bong-Soo Jin, Hal-Bon Gu

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7.

Journal of the American chemical society

Electrochemical Stability of Nanometer-Scale Pt Particles in Acidic Environments

Lei-Tang, Byungchan Han, Kristin Persson, Cody Friesen, Ting He, Karl Sieradzki, Gerbrand Ceder

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6.

Physical Review B

Effect of particle size and surface structure on adsorption of O and OH on Platinum nano particles

B. C. Han, C. R. Miranda, and G. Ceder

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5.

Physical Review B

Effect of coadsorption and Ru alloying on the adsorption of CO on Pt

Byungchan Han and Gerbrand Ceder

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4.

Physical Review B

Surface segregation and ordering of alloy surfaces in the presence of adsorbates

B. C. Han, A. Van der Ven, G. Ceder, and Bing-Joe Hwang

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3.

Electrochimica Acta

Electrochemical modeling of intercalation processes with phase field models

B. C. Han, A. Van der Ven. D. Morgan, G. Ceder*

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2.

Nuclear Engineering and Design

Wear performance and activity reduction effect of Co-free valves in PWR environment

Chi Bum Bahn, Byungchan Han, Jin Sin Bum, Il Soon Hwang, Chan Bock Lee

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1.

AC Impedence Characteristics of Oxide Film on Zirconium, Proceedings of the Ninth International Symposium on Environmental Degradation of Materials in Nuclear Power Systems - Water Reactors

I. Y. Lim, B. C. Han, I. S. Hwang

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Development of First-Principles Database Driven Machine Learning Potential for Multi-scale Simulations

Design of Highly Efficient Adsorbents for Removal of Gaseous Methyl Iodide Using Tertiary Amine-Impregnated Activated Carbon: Integrated Experimental and First-principles Approach

Integrated study of experiment and first-principles computation for the characterization of a corium type ZrO8 complex in a Zr-doped fluorite UO2

Design of active bifunctional electrocatalysts using single atom doped transition metal dichalcogenides

First-Principles Computational Design of Unknown Flat Arsenene Epitaxially Grown on Copper Substrate

Unexpectedly High Energy Density of a Li-Ion Battery by Oxygen Redox in LiNiO2 Cathode: First-Principles Study

Elucidation of Hydrolysis Reaction Mechanism of Tungsten Hexafluoride (WF6) Using First-Principles Calculations

First-Principles Prediction of Universal Relation Between Exchange Current Density and Adsorption Energy of Rare-Earth Elements in a Molten Salt

First-principles computational approach for innovative design of highly functional electrocatalysts in fuel cells

Tuning the Catalytic Activity of Heterogeneous Two-dimensional Transition Metal Dichalcogenide for Hydrogen Evolution

Understanding of metals encapsulated in carbon layers and their electrocatalytic applications

First-Principles Database Driven Computational Neural Network Approach to the Discovery of Active Ternary Nanocatalysts for Oxygen Reduction Reaction

Electrocatalytic Activity of Electrochemically Dealloyed PdCu3 Intermetallic Compound towards Oxygen Reduction Reaction in Acidic Media

Bifunctionally Active and Durable Hierarchically Porous Transition Metal-based Hybrid Electrocatalyst for Rechargeable Metal-Air Batteries

The Effect of Alloying of Transition Metals (M = Fe, Co, Ni) with Palladium Catalysts on the Electrocatalytic Activity for the Oxygen Reduction Reaction in Alkaline Media

Universal Scaling Relationship to Screen an Efficient Metallic Adsorbent for Adsorptive Removal of Iodine Gas Under Humid Conditions: First-Principles Study

First-Principles Study on Thermodynamic Stability of Hybrid Interfacial Structure of LiMn2O4 Cathode and Carbonate Electrolyte in Li-Ion Battery

First Principles Computational Studies of Spontaneous Reduction Reaction of Eu(III) in Eutectic LiCl-KCl Molten Salt

First Principles Computational Screening of Highly Active Pyrites Catalysts for Hydrogen Evolution Reaction Through a Universal Relation with a Thermodynamic Variable

High Activity Hydrogen Evolution Catalysis by Uniquely Designed Amorphous/Metal Interface of Core-shell Phosphosulfide/N-doped CNTs

First Principles Computational Study on Hydrolysis of Hazardous Chemicals Phosphorus Trichloride and Oxychloride (PCl3 and POCl3) Catalyzed by Molecular Water Clusters

Carrier scattering in quasi-free standing graphene on hexagonal boron nitride

Effective Trapping of Lithium Polysulfides Using a Functionalized Carbon Nanotube-Coated Separator for Lithium-Sulfur Cells with Enhanced Cycling Stability

Specific approaches to dramatic reduction in stack activation time and perfect long-term storage for high-performance air-breathing polymer electrolyte membrane fuel cell

Self-assembled nitrogen doped fullerenes and their catalysis for fuel cell and rechargeable metal-air battery applications

First Principles Computational Study of Surface Reactions Toward Design Concepts of High Functional Electrocatalysts for Oxygen Reduction Reaction in a Fuel Cell System

Enhanced Electrocatalytic Activity of Carbon-Supported Ordered Intermetallic Palladium-Lead (Pd3Pb) Nanoparticles towards Electrooxidation of Formic Acid

Synthesis of Durable Small-sized Bilayer Au@Pt Nanoparticles for High Performance PEMFC Catalysts

First Principles Computational Study on Adsorption Mechanism of Organic Methyl Iodide Gas in Triethylenediamine Impregnated Activated Carbon

Fast Stack Activation Procedure and Effective Long-term Storage for High-performance Polymer Electrolyte Membrane Fuel Cell

Experimental growth of new 6-fold symmetry patterned microcrystals of AlN: Equilibrium structures and growth mechanism

Towards a comprehensive understanding of FeCo coated with N-doped carbon as a stable bi-functional catalyst in acidic media

Increasing strength and conductivity of Cu alloy through abnormal plastic deformation of an intermetallic compound

First-Principles Design of Graphene-Based Active Catalysts for Oxygen Reduction and Evolution Reactions in the Aprotic Li-O2 Battery

First-Principles Characterization of the Unknown Crystal Structure and Ionic Conductivity of Li7P2S8I as a Solid Electrolyte for High-Voltage Li Ion Batteries

Oxygen-Deficient Zirconia (ZrO2-x): A New Material for Solar Light Absorption

First-principles based computational study on nucleation and growth mechanisms of U on Mo(110) surface solvated in an eutectic LiCl-KCl molten salt

A new family of perovskite catalysts for oxygen-evolution reaction in alkaline media: BaNiO3 and BaNi0

First principles study of the thermodynamic and kinetic properties of U in an electrorefining system using molybdenum cathode and LiCl-KCl eutectic molten salt

Improved Corrosion Resistance and Mechanical Properties of CrN Hard Coatings with an Atomic Layer Deposited Al2O3 Interlayer

Reliable and cost effective design of intermetallic Ni2Si nanowires and direct characterization of its mechanical properties

Design of exceptionally strong and conductive Cu alloys beyond the conventional speculation via the interfacial energy-controlled dispersion of γ-Al2O3 nanoparticles

Design of Active and Durable Catalyst for Oxygen Reduction Reaction Using Encapsulated Copper with Nitrogen Doped Carbon Shell (Cu@N-C) Activated by CO2 Treatment

First Principles Computational Study of Highly Stable and Active Ternary PtCuNi Nanocatalyst for Oxygen Reduction Reaction

First-Principles Study on the Thermal Stability of LiNiO2 Materials Coated by Amorphous Al2O3 with Atomic Layer Thickness

Integrated study of first principles calculations and experimental measurements for Li-ionic conductivity in Al-doped solid-state LiGe2(PO4)3 electrolyte

Theoretical insight into highly durable iron phthalocyanine derived non-precious catalyst for oxygen reduction reaction

First Principles Study of Morphology, Doping Level and Water Solvation Effects on Catalytic Mechanism of a Graphene Towards Oxygen Reduction Reaction

Toward new fuel cell support materials: A theoretical and experimental study of nitrogen-doped graphene

First-principles calculations of the thermodynamic properties of transuranium elements in a molten salt medium

First principles study of oxygen reduction reaction mechanisms on N-doped graphene with a transition metal support

Multi-scale Computational Study of the Molten-salt Based Recycling of Spent Nuclear Fuels

First principles thermodynamic studies for recycling spent nuclear fuels using electrorefining with a molten salt electrolyte

First principles computational study on the electrochemical stability of Pt-Co nanocatalysts

Lithium Alloying Potentials of Silicon as Anode of Lithium Secondary Batteries

First-principles thermodynamic study of the electrochemical stability of Pt nanoparticles in fuel cell applications

The graphene-supported palladium and palladium-yttrium nanoparticles for the oxygen reduction and ethanol oxidation reactions: Experimental and Computational validation

Tellurium Evaporation Annealing for P-type Bismuth-antimony telluride Thermoelectric Materials

​ 제일원리전산을 이용한 고성능 에너지소재설계

First-Principles Based Analysis of the Electrocatalytic Activity of the Unreconstructed Pt(100) Surface for Oxygen Reduction Reaction

Analysis on the Formation of Li4SiO4 and Li2SiO3 through First Principle Calculations and Comparing with Experi-mental Data Related to Lithium Battery

8.

Structures and Formation Energies of LixC6 (x=1-3) and its Homologues for Lithium Rechargeable Batteries

7.

Electrochemical Stability of Nanometer-Scale Pt Particles in Acidic Environments

6.

Effect of particle size and surface structure on adsorption of O and OH on Platinum nano particles

5.

Effect of coadsorption and Ru alloying on the adsorption of CO on Pt

4.

Surface segregation and ordering of alloy surfaces in the presence of adsorbates

3.

Electrochemical modeling of intercalation processes with phase field models

2.

Wear performance and activity reduction effect of Co-free valves in PWR environment

1.

AC Impedence Characteristics of Oxide Film on Zirconium, Proceedings of the Ninth International Symposium on Environmental Degradation of Materials in Nuclear Power Systems - Water Reactors

제일원리전산을 이용한 고성능 에너지소재설계