저는 교육자로서 화공신소재공학과 학생 교육을 위한 핵심 교과목들 강의를 맡고 있으며, 과학자로서 양자화학공학실험실(Quantum Chemical Engineering Laboratory)을 책임지고 운영하고 있습니다. 저의 연구팀은 배터리, 촉매 및 반도체용 첨단 재료들의 물성 및 화학공정을 시뮬레이션할 수 있는 멀티스케일 방법론을 개발하고, 이를 지금까지 전례가 없었던 정확도로 실제 연구개발에 적용하는 것을 목표로 합니다. 이를 위하여 저는 전통적인 화학공학에 양자화학과 최첨단 컴퓨팅 방법론을 결합함으로써 첨단 에너지 소재 개발과 반도체 화학 공정의 혁신에 적용가능한 새로운 과학적 이론과 관점을 제공하는데 초점을 두고 연구팀을 운영하고 있습니다. 양자화학공학실험실은 이론, 시뮬레이션, 실험 또는 이들의 조합을 통한 첨단 화공신소재 연구에 관심이 있는 학생들에게 충분한 연구 기회를 제공하고 있습니다.
전문 연구 분야
- Ab initio 기반 열역학 및 동역학
- Ab initio 기반 멀티스케일 컴퓨터 시뮬레이션
- 차세대 리튬이온전지용 전극 및 전해질 소재 개발 및 메커니즘 탐구
- 반도체 원자층 식각 공정 고도화를 위한 이론 개발
- 수소촉매 및 연료전지 기술에 관한 이론 개발
- 인공지능(AI)
A Density-Functional Theory Study on Mechanisms of the Electrochemical Nitrogen Reduction Reaction on the Nickel(100) Surface; [범밀도함수이론에 기초한 니켈(100) 표면에서의 전기화학적 질소환원반응 메커니즘에 관한 연구]Korean Chemical Engineering Research, 2023, v.61 no.4, 604-610
Thermal atomic layer etching of cobalt using plasma chlorination and chelation with hexafluoroacetylacetoneAPPLIED SURFACE SCIENCE, 2023, v.619, 156751
Revisiting Solvent-Dependent Roles of the Electrolyte Counteranion in Li-O-2 Batteries upon CO2 IncorporationACS APPLIED ENERGY MATERIALS, 2022, v.5 no.2, 2150-2160
Agent molecule modulated low-temperature activation of solid-state lithium-ion transport for polymer electrolytesJournal of Power Sources, 2021, v.505, 229917
Thermodynamic Margin in Carbon Network Modulated Activity Control of Oxygen Reduction Reaction Iron CatalystJOURNAL OF PHYSICAL CHEMISTRY C, 2020 , 26982-26989
Role of Heteronuclear Interactions in Selective H-2 Formation from HCOOH Decomposition on Bimetallic Pd/M (M = Late Transition FCC Metal) CatalystsACS CATALYSIS, 2017, v.7 no.4, 2553-2562
Impact of d-Band Occupancy and Lattice Contraction on Selective Hydrogen Production from Formic Acid in the Bimetallic Pd3M (M = Early Transition 3d Metals) CatalystsACS CATALYSIS, 2016, v.6 no.1, 134-142
[학술지논문] A Density-Functional Theory Study on Mechanisms of the Electrochemical Nitrogen Reduction Reaction on the Nickel(100) Surface
Korean Chemical Engineering Research, 2023, v.61
no.4
, 604-610
Scopus
[학술지논문] Energy Landscapes for Lithium Incorporation and Diffusion in Multidomain Silicon Suboxide Anode Materials
ACS APPLIED MATERIALS & INTERFACES, 2023, v.15
no.49
, 57059-57069
SCIE
[학술지논문] First-Principles Analysis of Nitrogen Reduction Reactions on Ruthenium Catalyst Surfaces for Electrochemical Ammonia Synthesis
Korean Chemical Engineering Research, 2023, v.61
no.4
, 598-603
Scopus
[학술지논문] Bandgap modulation in the two-dimensional core-shell-structured monolayers of WS2
iScience, 2022, v.25
no.1
, 103563-103563
SCIE
[학술지논문] Oxygen promoter on copper-silver coupling for electrochemical carbon dioxide reduction catalysts
APPLIED SURFACE SCIENCE, 2022, v.573
no.0
, 151532-151532
SCI
[학술지논문] Revisiting Solvent-Dependent Roles of the Electrolyte Counteranion in Li-O-2 Batteries upon CO2 Incorporation
ACS APPLIED ENERGY MATERIALS, 2022, v.5
no.2
, 2150-2160
SCIE
[학술지논문] Agent molecule modulated low-temperature activation of solid-state lithium-ion transport for polymer electrolytes
JOURNAL OF POWER SOURCES, 2021, v.505
no.0
, 229917-229917
[학술지논문] Three-dimensional atomic mapping of ligands on palladium nanoparticles by atom probe tomography
NATURE COMMUNICATIONS, 2021, v.12
no.1
, 4301-4301
SCI
[학술지논문] Ab Initio-Based Structural and Thermodynamic Aspects of the Electrochemical Lithiation of Silicon Nanoparticles
CATALYSTS, 2020, v.10
no.1
, 8-8
SCIE
[학술지논문] Thermodynamic Margin in Carbon Network Modulated Activity Control of Oxygen Reduction Reaction Iron Catalyst
JOURNAL OF PHYSICAL CHEMISTRY C, 2020, v.124
no.49
, 26982-26989
SCI
[학술지논문] Transition-Metal Softener for High-Durability Hydrogen Separation Silica Membranes
JOURNAL OF PHYSICAL CHEMISTRY C, 2019, v.123
no.42
, 25761-25768
SCI
[학술지논문] Molecule-Driven Shape Control of Metal Co-Catalysts for Selective CO2 Conversion Photocatalysis
CHEMCATCHEM, 2018, v.10
no.24
, 5679-5688
SCIE
[학술지논문] Role of Heteronuclear Interactions in Selective H-2 Formation from HCOOH Decomposition on Bimetallic Pd/M (M = Late Transition FCC Metal) Catalysts
ACS CATALYSIS, 2017, v.7
no.4
, 2553-2562
SCIE
[학술지논문] Impact of d-Band Occupancy and Lattice Contraction on Selective Hydrogen Production from Formic Acid in the Bimetallic Pd3M (M = Early Transition 3d Metals) Catalysts
ACS CATALYSIS, 2016, v.6
no.1
, 134-142
SCIE
[학술지논문] Low-coordinated surface atoms of CuPt alloy cocatalysts on TiO2 for enhanced photocatalytic conversion of CO2
NANOSCALE, 2016, v.8
no.19
, 10043-10048
SCI
[학술지논문] Direct Cd-to-Pb Exchange of CdSe Nanorods into PbSe/CdSe Axial Heterojunction Nanorods
CHEMISTRY OF MATERIALS, 2015, v.27
no.15
, 5295-5304
SCI
[학술지논문] Effects of Carbohydrates on the Hydrodeoxygenation of Lignin-Derived Phenolic Compounds
ACS CATALYSIS, 2015, v.5
no.1
, 433-437
SCIE
[학술지논문] Enhanced selectivity to H2 formation in decomposition of HCOOH on the Ag19@Pd60 core-shell nanocluster from first-principles
Journal of Nanoscience and Nanotechnology, 2015, v.15
no.10
, 8233-8237
SCI
[학술지논문] Role of biaxial strain and microscopic ordering for structural and electronic properties of InxGa1-xN
PHYSICAL REVIEW B, 2015, v.92
no.8
, 0852041-0852046
SCI
[학술발표] Atomistic Scale Analysis of Motion and Dynamics of Li-Ion in Li-Zn-Zr-S Compound Electrolyte241st ECS Meeting, 캐나다, 밴쿠버, 2022-05-31
241st ECS Meeting Abstracts, 2022
[학술발표] Computation-Based Investigation of Motion and Dynamics of Lithium in Phase Separated Silicon-Oxide Anode Materials241st ECS Meeting, 캐나다, 2022-05-31
241st ECS Meeting Abstracts, 2022
[학술발표] Role of Agent Molecules for Low-Temperature Activation of Lithium-Ion Transport for Solid-State Polymer Electrolytes241st ECS Meeting, 캐나다, 밴쿠버, 2022-05-30
241st ECS Meeting Abstracts, 2022