Resume

Principal Investigator

Biography

I am currently an Associate Professor of Chemical Engineering at Inha University, having worked previously on the principal/senior/junior research scientist of fuel cell research center at KIST (Korea Institute of Science and Technology) (2003-2019) and on the professor of KIST School at Korea University of Science and Technology (UST) (2013-2019). I obtained BS and MS degree in Chemical Engineering from Korea University, Seoul in 1999 and KAIST (Korea Advanced Institute of Science and Technology), Daejeon in 2002, respectively. I received my PhD degree (focused on QM-based computational catalysis and theoretical chemistry for energy application) from Department of Chemical Engineering, Cockrell School of Engineering, The University of Texas at Austin. 

I have been a principal investigator at Computational Catalysis and Energy Material Design Lab (currently consisted of three PhD and five MS graduate students) at KIST (2012-2019) and Inha University (2019-present), concentrating on the rational design of novel energy and environment materials by using the state-of-the art computational methods such as quantum-mechanics based Density Functional Theory (DFT), Molecular Dynamics (MD), and Machine Learning (ML) approaches. 

I have more than 100 international peer-reviewed publications and granted 20 patents in the field of renewable energy such as bioenergy, hydrogen, and fuel cell. Research topic includes “H2 production through conversion of biomass such as CH4, and Xylose”, “electrochemical NH3 synthesis via N2 reduction”, “H2 production by water electrolysis”, “bio-diesel production” and “electricity generation by fuel cell”. My research is financially supported by various institutions: National Research Foundation of Korea (NRF), Korea Evaluation Institute of Industrial Technology (KEIT), Korea Institute of Science and Technology (KIST), Kore Institute of Energy Technology Evaluation and planning (KETEP), and Korea Institute of Energy Research (KIER). 

My research activity has led to be invited speaker at various academic conferences, including AIChE Annual Meeting (Nanoalloy catalysts, 2020), 5th Ertl International Symposium (Bimetallic Pd-M catalysts, 2018), KIChE Spring/Fall Meeting (DFT study in catalysis, 2020, 2019, 2018), 10th Workshop for Electronic Structure Calculation (First-principles view of nanometal alloy catalysis, 2014), IUPAC (Enhanced sulfur tolerance, 2015), 122nd General Meeting of the Korean Chemical Society(NH3 Decomposition and Synthesis, 2018), Meeting of The Korean Electrochemical Society (Fuel Cell Catalyst, 2018), and Spring Conference of The Korean Vacuum Society (Nanometal Alloy Catalysts, 2013). I was keynote speaker at CO2 and NH3 Symposium in Spring Meeting of the Korean Society of Electrochemistry (Computational design of small catalysts for NH3 synthesis, 2021) and was seminar speaker at university, industry and government-based research institution [Kyungpook National University (2012), Gwangju Institute of Science and Technology (2012), Korea University (2018, 2019), Yonsei University (2013), Seoul National University (2013), Seoul National University of Technology (2013), UNIST (2014), Chungbuk National University (2017), KIER(2016), Lotte Chemical Company (2016), and SKI Forum at US-Korea conference (2018)]. 

I have served as editorial board member, Membranes, MDPI, Switzerland (2021 − present), associate editor, Journal of New & Renewable Energy, Republic of Korea (2021 − present), and review editor, The Modelling, Theory and Computational Catalysis section of Frontiers in Catalysis (2021 − present). I have also served as committee member for national research planning [Bioenergy, National Research Foundation of Korea (2020), International research cooperation for carbon neutral, KISTEP (2021), Hydrogen Production, KETEP (2017) and a consultant for Green Hydrogen Production [Korea Hydro & Nuclear Power Co.,Ltd (2020)].

Educational Qualifications

• Ph. D. in Chemical Engineering (12/2011), The University of Texas at Austin, Texas, USA (advisor: Prof. Gyeong S. Hwang) 

• M.S. in Chemical Engineering (02/2002), Korea Advanced Institute of Science and Technology (KAIST), Daejeon, Republic of Korea  (advisor: Prof. Won Hi Hong)

• B.S. in Chemical Engineering (02/1999), Korea University, Seoul, Republic of Korea

Research Interests

• Quantum Mechanics-based Computational Chemistry

• Heterogeneous Catalysis, Electrocatalysis

• Computational Surface Chemistry

• Density Functional Theory (DFT) Calculation

• Energy Conversion and Storage

• Machine Learning, Deep Learning for Materials Discovery 

Professional Experiences

• Associate Professor (9/2019 - Present), Department of Chemical Engineering, College of Engineering, Inha University

• Associate Professor (9/2020 - Present), Department of Chemistry and Chemical Engineering, Education and Research Center for Smart Energy and Materials, Graduate School, Inha University

• Associate Professor (9/2023 - Present), Program in Energy Process Innovation Convergence, Inha University

• Associate Professor (3/2020 - 2/2024), Graduate Program in Smart Digital Engineering, Inha University

• Principal Research Scientist (3/2015 - 8/2019), Fuel Cell Research Center, Korea Institute of Science and Technology (KIST)

• Assistant, Associate, Full Professor (8/2012 - 8/2019), Division of Energy & Environment Technology, KIST School, Korea University of Science and Technology (UST)

• Visiting Professor (7/2018 - 9/2018), McKetta Department of Chemical Engineering, The University of Texas at Austin

• Senior Research Scientist (3/2012 - 2/2015), Fuel Cell Research Center, Korea Institute of Science and Technology (KIST)

• Adjunct Professor (3/2013 - 3/2014), Department of Chemical Engineering, Korea University

• Graduate Research Assistant (9/2007 - 12/2011), Department of Chemical Engineering, The University of Texas at Austin

• Research Scientist (9/2003 - 8/2007), Fuel Cell Research Center, Korea Institute of Science and Technology (KIST)

• Research Scientist (1/2002 - 8/2003), Performance Polymer Research Institute, LG Chemical Research Park

Awards and Honors 

• Unsung Hero Award, Korea Institute of Science and Technology (2014)

• David Bruton Jr. Graduate Fellowship, The University of Texas at Austin (2011) 

• Dorothy M. and Earl S. Hoffman Travel Grant, American Vacuum Society (2010, 2011) 

• Professional Development Award, The University of Texas at Austin (2010, 2011) 

• KIST Scholarship, Korea Institute of Science and Technology (2007-2010) 

• Outstanding R&D Award, LG Chem. Ltd. (2002) 

• LG Scholarship, LG Chem. Ltd. (2001) 

• Outstanding Student Scholarship, Korea University (1998) 

• Top Academic Achievement Award, Korea University (1998)

Professional Societies

• The American Chemical Society (ACS)

• The American Institute of Chemical Engineers (AIChE)

• The Electrochmical Society (ECS)

• The American Vacuum Society (AVS)

• The Korean Institute of Chemical Engineers (KIChE)

• The Korean Electrochemical  Society (KECS)

• The Korean Vacuum Society (KVS)

• The Korean Society of Industrial and Engineering Chemistry (KSIEC)

• The North American Catalysis Society (NACS)

Professional Services

• Associate Editor,The Modelling, Theory and Computational Catalysis section of Frontiers in Catalysis (2023− present)

• Editorial Board Member, Membranes, MDPI, Switzerland (2021 − present)

• Associate Editor, Journal of New & Renewable Energy (2021− present)

• Symposium Organizer for Computational Chemistry and Artificial Intelligence for Advanced Materials, spring meeting of KIChE (2024)

• Industry director, KIChE (Korean Institute of Chemical Engineers) (2022 − 2023)

• Planning Staff, Catalysis and Reaction Engineering Division, KIChE (2022 − 2022)

• Symposium organizer, 72nd Annual ISE (International Society of Electrochemistry) Meeting (2021)

• Mid- to long-term development committee member for KIChE (2021)

• Review Editor, The Modelling, Theory and Computational Catalysis section of Frontiers in Catalysis (2021− 2022)

• Planning Committee Member, International Research Cooperation for Carbon Neutral, KISTEP (Korea Institute of Science & Technology Evaluation and Planning) (2021)

• Advisory Committee for Green Hydrogen Production, Korea Hydro & Nuclear Power Co.,Ltd (2020)

• Committee Member for Bioenergy Research Planning, National Research Foundation of Korea (2020)

• Councilor, KIChE (2020 − present)

• Editor, Catalysis and Reaction Engineering Division, KIChE (2020)

• Symposium Organizer for Computational Electrochemistry II, KECS (2019)

• Councilor, KVS (2019)

• Symposium Organizer for Computational Electrochemistry I, KECS (2018)

• Committee Member for Hydrogen Production Research Planning, KETEP (2017)

• Treasurer Staff, Catalysis and Reaction Engineering Division, KIChE (2015)

• Symposium Organizer for Catalyst Research Discussion, KIChE (2015)

• Symposium Organizer, International Workshop for Molten Carbonates (2012) 

Invited Talks at National and International Conferences/Seminars

• "Computational Design of Single/Double Atom Catalysts " at the International Conference on Advanced Functional Materials and Devices (AFMD-2024), held in SRM Institute of Science and Technology, Chennai, India, 2024 (Plenary talk)

• "Atomic-level design of catalyst for electrochemical ammonia synthesis" at the 2023 BrainLink X-Lab Day, held in Pyeongchang, Republic of Korea, 2023

• "Basic Concept of DFT and Catalyst Design" at  Annual Meeting, KOREAN ZEOLITE ASSOCIATION (KZA) held in Yeosu, Republic of Korea, 2023

• "Computational Chemistry" at the summer school of computational chemistry, held in Suwon, Republic of Korea, 2023

• "Ligand and support engineering of single atom catalyst for efficient green NH3 production" at the 7th Ertl International symposium , held in Gwangju, Republic of Korea, 2022

• "Computational understanding of active sites for fuel cell reactions ", Technical Seminar,  Doosan Fuel cell, Suwon, Republic of Korea, 2022

• "First-principles study of the surface reactivity of hydrogen and fuel cell catalysts" at the computational chemistry symposium at Spring Meeting of Korean Institute of Chemical Engineer, held in Jeju, Republic of Korea, 2022 (Keynote talk)

• "Density functional study on the electrochemical synthesis of ammonia in hetero double atom catalyst " at the NH3 and CO2 symposium at Spring Meeting of The Korean Electrochemical Society, held in Jeju, Republic of Korea, 2022

• "First-Principles Design on Small Cluster Catalysts for the Electrochemical NH3 Synthesis By Ligand Engineering",  symposium on Nanomaterials for Energy Storage and Conversion 2, Annual AIChE virtual meeting, 2021

• "Computational Design of small cluster catalysts for NH3 synthesis via electrochemical N2 reduction", Symposium for CO2 and NH3, Spring meeting of the Korean Society of Electrochemistry, Busan, Korea, March, 2021 (Keynote talk)

• "Nanoalloy Catalysts for boosting H2 Production from HCOOH Decomposition: A First-principles Study", 2020 Virtual AIChE Annual Meeting, November, 2020

• "Machine Learning in Computational Catalysis", Tutorial on Basics of Machine Learning for Chemical Engineering, 2020 KIChE Fall Meeting, November, 2020

• "A DFT Study on the Catalyst Structure-Activity Relationship" at Symposium on Computational Catalysis, 2020 KIChE Fall Meeting, November, 2020

• "Computational Catalysis ", Technical Seminar, KIER,  August, 2020

• "High Temperature Fuel Cell", Technical Lecture, Hydrogen Korea New Renewable Energy Association, July, 2020

• "Computational Catalysis for Energy Conversion and Storage", Graduate School Seminar in Department of Chemical Engineering, Korea University, Seoul, December, 2019

• "Catalyst design from First-Principles calculation", Symposium on Application Studies of Multiscale Molecular Modeling and Simulation in Sustainable Chemistry and Engineering, 2019 KIChE (The Korean Institute of Chemical Engineers) Fall Meeting, Daejeon, October, 2019

• "Density Functional Theory Study of Nanocatalysts for Fuel Cell Applications", Symposium for Computational Nano Science and Technology, Nano Korea, Insan, July, 2019

• "Atomistic Modeling of NH3 Synthesis and Decomposition Catalysts", Symposium for Environmental Electrochemistry, 2019 Spring Meeting of The Korean Electrochemical Society, Jeju, April, 2019

• "Computational Design of Bimetallic Pd-M Catalysts in Selective H2 Formation from HCOOH Decomposition", 5th Ertl International Symposium on Catalytic & Adsorption Reactions in Chemical Process, Gwangju, November, 2018

• "Computational Design of Fuel Cell Catalyst", Symposium for Computational Electrochemistry, 2018 Meeting of The Korean Electrochemical Society, Yeosu, November, 2018

• "Computational Design of Efficient Catalyst for NH3 Decomposition and Synthesis", Symposium for R&D beyond Carbon Society II, 122nd General Meeting of the Korean Chemical Society, October, Daegu, 2018

• "Current Status in Computational Catalysis in South Korea", SKI Forum , 2018 UKC, New York, August, 2018

• "DFT-based Design of Nano Alloy Catalysts: Surface d Orbital Occupancy and Lattice Strain Engineering, "Symposium for Next-Generation Catalyst, KIChE (The Korean Institute of Chemical Engineers) Spring Meeting, Changwon, April, 2018

• "Computational Design of Energy Materials", Technical Seminar, Korea University, February, 2018

•  Symposium for Environment, Energy an Urban Convergence, Design of catalysts for reforming biofuel for H2 production, Chungbuk National University, Cheongju, December, 2017

• "Atomistic Modeling of Ammonia Decomposition and Synthesis Catalysts as Hydrogen Storage Carrier", Fall Meeting of The Korean Society of Industrial and Engineering Chemistry, Symposium for Ammonia Economy, Busan, November, 2017

• "Introduction to High Temperature Fuel Cell", Tutorial for Fuel Cell, Korea Electric Power, April, 2017

• Hydrogen Production from Formic Acid Decomposition on the Pd-based Alloy Catalysts: First-principles Study”, Hydrogen and Fuel Cell Symposium, US-Korea Conference, Dallas, Texas, US, August, 2016

• “Core-shell Nanocatalysts”, Technical Seminar, Lotte Chemical, Daejeon, July, 2016

• "Selective Hydrogen Production from Formic Acidon the Bimetallic Pd-M Nano-catalysts:First-principles Study", Symposium for New Development and Application of Nanocatalysis, the 7th Annual Global Congress of Catalysis, Seoul, July, 2016

• “DFT (density functional theory) Approaches to Energy Conversion and Generation”, Technical Seminar, Clean Fuel Research Center, KIER, July, 2016

• "Introduction to High Temperature Fuel Cell", Tutorial for Fuel Cell, Hyundai NGV, May, 2016

• “First-Principles Design of Nano-Catalysts for Fuel Cell Applications”, Symposium for Fuel Cell and Electrolysis, The Korean Electrochemical Society, Changwon, Octorber, 2015

• “Enhanced Sulfur Tolerance on Sm-doped Cerium Oxide from First-principles”, Symposium for Materials for Energy and Environment, IUPAC-2015, Busan, August, 2015

• "Introduction to High Temperature Fuel Cell", Tutorial for Fuel Cell, Hyundai NGV, April, 2015

• “Atomistic Modeling of Nanometal Alloy Catalysis from Density Functional Theory (DFT)”, Seminar in Transport Phenomena Division, The Korean Institute of Chemical Engineer, Hongik Univ., November, 2014

• "Interplay of Ligand and Strain Effect in Determining the HCOOH Decomposition on the Bimetallic Pd/M", International Conference on Electronic Materials and. Nanotechnology for Green Environment (ENGE), Nov, 2014

• "Density Functional Theory[DFT] in Catalysis: Basic Concepts and Applications", Tutorial for Computational Chemistry, The Korean Institute of Chemical Engineers, Oct, 2014

• "The Role of Samarium (Sm) 4f and Samarium-perturbed O 2p States in Enhancing Sulfur Tolerance on Sm-doped Cerium Oxide (CeO2)", US-Korea Conference, San Fransico, Aug. 2014

• “The First-principles View of Nanocatalysis for Fuel Cell Applications”, Seminar, School of Natural Science, UNIST(Ulsan National Institute of Science and Technology), July, 2014

• “The First-principles View of Nanometal Alloy Catalysis”, The 10th Workshop for Electronic Structure Calculation, Korea Institute for Advanced Study (KIAS), Jun, 2014

• “The First-principles View of Nanocatalysis for Fuel Cell Applications”, Seminar, Department of Energy and Environmental Engineering, Seoul National University of Technologyu (SNUT), December, 2013

• “The First-principles View of Nanocatalysis for Fuel Cell Applications”, Departmental Seminar, Department of Materials Science and Engineering, Seoul National University, November, 2013

• “The First-principles View of Nanocatalysis”, Departmental Seminar, Department of Materials Science and Engineering, Yonsei University, October, 2013

• “Rational Design of Effective Catalysts from First-Principles”, Computational Materials Science Initiative Symposium, The Korean Institute of Metals and Materials, October, 2013

• “The First-principles View of Nanometal Alloy Catalysts”, Special Symposium for Nanocatalysts, Spring Conference, The Korean Vacuum Society, February 2013

• “First-principles design of nanocatalysts for fuel cell application”, Catalyst and Computational Chemistry Symposium, Korea University, Green School, January, 2013

• “First-Principles Density-Functional Investigation of Catalytic Activity for Fuel Cell Applications" Departmental Seminar, Department of Environmental Engineering, Gwangju Institute of Science and Technology (GIST), November, 2012

• “First-Principles Density-Functional Investigation of Nano-catalysts for Fuel Cell Applications" Departmental Seminar, Department of Chemistry, Kyungpook National University, October, 2012

• “First-Principles Density-Functional Investigation of Catalytic Activity for Fuel Cell Applications”, Symposium for Catalyst Research, The Korean Institute of Chemical Engineers, June, 2012

• “Catalytic Activity of Pd-based Alloys Studied from First-Principles”, Young Scientist Symposium, KIChE (The Korean Institute of Chemical Engineers) Spring Meeting, April, 2012

Contributed Presentations at International Conferences

• "Electrochemical ammonia synthesis on the hetero Ru-based atom catalysts: a DFT Study", 6th Ertl International Symposium on Electrochemistry and Catalysis, Gwangju, November, 2020

• “Elucidating the role of heteronuclear interactions in boosting H2 production from HCOOH decomposition on bimetallic Pd-M catalysts from first-principles”, Advances in Computational Catalysis, the 254th ACS National Meeting in Washington, DC, August 20-24, USA, 2017

• “Role of Strain and Ligand Effect in H2 Production from Formic Acid Decomposition on the Bimetallic Pd/M (M=Late Transition FCC Metals) Alloys ”, HYPOTHESIS XII (Hydrogen Power Theoretical and Engineering Solutions) International Symposium, Syracuse, June 28-30, Italy, 2017

• “Near Surface Decoration of Sr1-xYxTiO3 with Transition Metals for Controlling the SOFC Anode Reactions: First-principles Study”, ACS Spring meeting, New Orleans, April 7-11, USA, 2013

• “Pd Ensemble Effects on Enhancing Low Temperature CO Oxidation and Tolerance on AuPd Alloys: A First Principles Study”, 58th AVS International Symposium and Exhibition, Nashville, TN, USA, Oct. 30 –Nov 4, 2011

• “Role of Ensembles in Determining the Catalytic Activity of Au-Pd and Au-Pt Surface Alloys towards CO Oxidation and Oxygen Reduction Reaction: A First Principles Study”, 57th AVS International Symposium and Exhibition, Albuquerque, NM, USA, Oct. 17 – 22, 2010

• “On the Role of Pd Ensembles in Selective H2O2 Formation on PdAu Alloys”, 56th AVS international Symposium and Exhibition, San Jose, CA , Nov. 8 – 13, 2009

Recognition and Prizes awarded to Group Members

• (2019) Graduate School Research Award from KIChE funded by Heomyoung Company (Deokyeon Jo)

• (2018) Outstanding Poster Presentation Award at 2018 Fall Meeting of The Korean Electrochemical Society (Deokyeon Jo)

• (2018) Outstanding Poster Presentation Award at 2018 Fall Conference of The Korean Institute of Chemical Engineers (KIChE) (Deokyeon Jo)

• (2015) Excellent Research Award from Green School, Korea University (Jinwon Cho)

• (2015) Graduate School Research Award from KIChE funded by Heomyoung Company (Jinwon Cho)

• (2014) Outstanding Oral Presentation Award at 2014 Spring Conference of The Korean Institute of Chemical Engineers (KIChE) (Jinwon Cho)

• (2014) Outstanding Poster Presentation Award at 2014 Fall Conference of The Korean Institute of Chemical Engineers (KIChE) (Jinwon Cho) 

Peer Review Activity

• ACS applied energy materials., ACS applied materials & interfaces, ACS applied nano materials, ACS catalysis, ACS energy letters, ACS nano, ACS omega, Angewandte Chemie, Applied surface science, ChemCatChem, Communications chemistry, Computational materials science, Energy & fuels, Engineering applications of artificial intelligence, Industrial & engineering chemistry research, Journal of colloid and interface science, Journal of physical chemistry, Korean journal of chemical engineering, Nature communications, Reaction kinetics and catalysis letters, Small, Surfaces and interfaces, The journal of physical chemistry letters, Trends in chemistry, Physical Chemistry Chemical physics, Catalysis Science and Technology, Journal of Materials Chemistry A, Nanoscale, Membranes, Nanoscale Advances, Sustainable Energy and Fuels, Journal of Catalysis, Advanced Functional Materials.