The Quantum Chemical Engineering Laboratory aims at the development and application of hierarchical and ab initio based multiscale methods which allow to simulate advanced materials for batteries, catalysts, and semiconductors with hitherto unprecedented accuracy.
My mission is to provide new scientific theories and perspectives that can be applicable to the development of advanced energy materials and innovation in semiconductor chemical processes by combining traditional chemical engineering with quantum chemistry and state-of-the-art computational methods. My research group offers research opportunities for students interested in theoretical, computational, or experimental work or a combination of these.
Main Focus:
Ab initio based thermodynamics and kinetics, Scale-bridging computer simulations, Electrode and electrolyte materials for Li-ion battery, Atomic layer etching for semiconductor fabrication, Theory on catalyst for hydrogen and fuel cell technology
Department Chair, Chemical Engineering and Materials Science/Department Chair, Chemical Engineering and Materials Science
Controlled charge injection into nitrogen for efficient electrochemical nitrogen reduction based on metal-on-boron compound catalystsJOURNAL OF MATERIALS CHEMISTRY A, 2024, v.12 no.40, 27443-27451
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] Controlled charge injection into nitrogen for efficient electrochemical nitrogen reduction based on metal-on-boron compound catalysts
JOURNAL OF MATERIALS CHEMISTRY A, 2024, v.12
no.40
, 27443-27451
SCIE
[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] 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] Ab Initio Tomography Analysis of Lithium Incorporation and Diffusion in Multidomain Silicon Suboxide Anode Materials245th ECS Meeting, 미국, 샌프란시스코, 2024-05-27
245th ECS Meeting Abstract, 2024
[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