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Dr. Heechae Choi

Junior Group Leader


2006 – 2012 Ph. D         Hanyang University, Dept. Materials Science and Engineering

              (Supervisor: Prof. Yong-Chae Chung)

2001 – 2006 B. S.          Hanyang University, Dept. Ceramic Engineering



2018.09 – Present      Group Leader (Principal Investigator)

Institute of Inorganic Chemistry, University of Cologne (GERMANY)

2018.07 – Present           CEO (Founder), Materials Data Corp.

2016.03 – 2018.06          CSO (Founder), Virtual Lab Inc.

2012.03 – 2016.02     Postdoctoral Researcher in KIST (Supervisors: Dr.Kwang-Ryeol Lee & Dr.Seungchul Kim)



Best One Thesis Award – Selected among 140 Ph. D. recipients from College of Engineering.

Best Ten Thesis of Hanyang University Graduate School – 10 Theses Selected among 1800 of graduate school of Hanyang University


Project Funding as PI

DAAD Grant (MOPGA-GRI), 2018-2022

QM2 Grant implemented in University of Cologne (German excellence initiative by DFG)

SPARC Project (India-Germany), 2019-2021

Research Council of Fundamental Science and Technology (KRCF)– 2012 May to 2015 April


Computation skills

Density functional theory (DFT) calculations (VASP)

Time-dependent DFT (TDDFT) calculations

Finite element method (FEM)


Research Topics

DFT thermodynamics study for materials production economy and quality control

Machine learning based discovery of complex nanomaterials for electrocatalysis

Developing photoexcited carrier transport model

Band engineering for solar energy conversions

Electrocatalysis for NRR and OER

Group members

  • Dr. Minyeong Je

    Greinstr. 6 50939 Köln
    • Ab-initio thermodynamics calculation
    • Electrochemical reaction for catalyst
    • Surface and interface characteristics of catalyst
    per E-Mail kontaktieren
  • 1
Theoretical Materials and Chemistry

Paper Publications


  1. M. Kim+, J. Lee+, M. Je+, B. Heo, H. Yoo, Heechae Choi*, J. Choi*, K. Lee*, “Electric Field-driven One-step Formation of Vertical p-n Junction TiO2 Nanotube Having Strong Photocatalytic Hydrogen Production” J. Mater. Chem. A 2020, Accepted.
  2. K. Chen+, S. Kim, M. Je+, Heechae Choi*, Z. Shi, N. Vladimir, K. H. Kim*, O. L. Li*, “Ultrasonic-Plasma Engineering toward Facile Synthesis of Single-Atom M-N4/N-doped carbon (M=Fe, Co) as Superior Oxygen Electrocatalyst in Rechargeable Zinc-Air Batteries”, Nano-Micro Letters, Accepted.
  3. S. Kim, S. Ji, K. H. Kim, S. H. Roh, Y. Cho, C.-L. Lee, K.-S. Lee, D.-G. Choi, Heechae Choi*, J. K. Kim*, J. H. Park*, “Revisiting surface chemistry in TiO2: a critical role of ionic passivation for pH-independent and anti-corrosive photoelectrochemical water oxidation” Chem. Eng. J. 2020, Accepted.
  4. S. Khan+, Heechae Choi+ (Co-first author), S. Kim, S.-H. Cho, “Self-assembled Heterojunction of Metal Sulfides for Improved Photocatalysis” Chem. Eng. J. 2020, 395, 125092.
  5. B. Park+, M. Je+, J. Oh*, Heechae Choi*, S.Y. Lee*, “Rationally designed CuSb1-xBixS2 as a promising photovoltaic material: theoretical and experimental study” Scr. Mater. 2020, 179, 107-112.
  6. S. Khan, D. Kim, M. Je, S. Lee, S.-H. Cho*, T. Song*, Heechae Choi*, “Mapping Point Defects of Brookite TiO2 for Photocatalytic Activity Beyond Anatase Phase and P25”, J. Phys. Chem. C 2020, 124, 10376-10384.
  7. J. Woo, M. Je, Heechae Choi*, Y.-C. Chung, “Theoretical dopant screening and processing optimization for vanadium disulfide as cathode material for Li-air batteries: a density functional theory study”, Appl. Surf. Sci. 2020, 508, 145276.
  8. M. Je, E. S. Sim, J. Woo, Heechae Choi*, Y.-C. Chung*, “Manipulatable interface electric field and charge transfer in 2D/2D heterojunction photocatalyst via oxygen intercalation”, Catalysts 2020, 10, 469.
  9. T. Ludwig, M. Je, Heechae Choi, T. Fischer, S. Roitsch, R. Müller, R. S. Mane, K. H. Kim, S. Mathur, “Boosting nitrogen-doping and interlayer spacing in pre-reduced graphene oxide”, Nano Energy, 2020, Accepted.
  10. S. Dutta, H. Han, M. Je, Heechae Choi, J. Kwon, K. Park, A. Indra, K. M. Kim, U. Paik, T. Song, “Chemical and structural engineering of transition metal boride towards excellent and sustainable hydrogen evolution reaction” Nano Energy, 2020, 67, 104245.
  11. S. Kang, K. H. Jung, S. Mhin, Y. Son, K. Lee, W. R. Kim, Heechae Choi, J. H. Ryu, H. Han, K. M. Kim, “Fundamental Understanding of the Formation Mechanism for Graphene Quantum Dots Fabricated by Pulsed Laser Fragmentation in Liquid: Experimental and Theoretical Insight” Small, 2020, 16, 2003538.
  12. H. Han, A.K. Nayak, Heechae Choi, G. Ali, J. Kwon, S. G. Choi, U. Paik, T. Song, “Partial Dehydration in Hydrated Tungsten Oxide Nanoplates Leads to Excellent and Robust Bifunctional Oxygen Reduction and Hydrogen Evolution Reactions in Acidic Media” ACS Sustainable Chem. Eng. 2020, Accepted.
  13. F. Ünlü, E. Jung, J. Haddad, A. Kulkarni, S. Oez, Heechae Choi, T. Fischer, S. Chakraborty, T. Kirchartz, S. Mathur, “Understanding the interplay of stability and efficiency in A-site engineered lead halide perovskites”, APL Mater. 2020, Accepted.
  14. Y. K. Kshetri, T. Kamiyama, S. Torii, S. H. Jeong, T.-H. Kim, Heechae Choi, J. Zhou, Y. P. Feng, S. W. Lee, “Electronic structure, thermodynamic stability and high-temperature sensing properties of Er-α-SiAlON ceramics”, Sci. Rep. 2020, 10, 4952.
  15. O. L. Li, N. N. T. Pham, J. Kim, Heechae Choi, D. Lee, Y. Yang, W. Yao, Y.-R. Cho, S.G. Lee, “Insights on boosting oxygen evolution reaction performance via boron incorporation into nitrogen-doped carbon electrocatalysts” Appl. Surf. Sci. Accepted.
  16. S.-M. Yang, D.-S. Kim, Heechae Choi, K.-H. Kim, N.-M. Hwang, “Shape change of submicron nickel particles under hydrogen and nickel chloride vapor” Appl. Surf. Sci. 2020, 509, 145274.
  17. Woo Chul Ko, Kang Min Kim, Yong Jung Kwon, Heechae Choi, Jin Kuen Park, Young Kyu Jeong, “ALD-assisted synthesis of V2O5 nanoislands on SnO2 nanowires for improving NO2 sensing performance”, Appl. Surf. Sci. 2020, 509, 144821.
  18. D.-H. Lim, M. Kang, S.-Y. Jang, K. Hwang, I.-B. Kim, E. J., Y.-R. Jo, Y.-J. Kim, J. Kim, Heechae Choi, T.-W. Kim, S. Mathur, B.-J. Kim, D.-Y. Kim, ACS Appl. Mater. Interfaces, 2020, 12, 25066-25074.



  1. H. Han+, Heechae Choi+(+: Co-first author), S. Mhin, Y.-R. Hong, K. M. Kim, J. Kwon, G. Ali, K. Y. Chung, M. Je, K. Davey, S. Qiao, U. Paik, T. Song, “Advantageous Crystalline-Amorphous Phase Boundary for Enhanced Electrochemical Water Oxidation” Energy Environ. Sci. 2019, 12, 2443-2454 (Back Cover Article).
  2. Heechae Choi, Y. Kwon, H. Kim, Y. Jeong, “p-Type Conductivity in Hydrated Amorphous V2O5 and its Enhanced Photocatalytic Performance in ZnO/V2O5/rGO” ACS Appl. Electr. Mater. 2019, 1, 1881-1889 (Front Cover).
  3. H. Han, J. Woo, Y.-R. Hong, S. Mhin, K. M. Kim, J. Kwon, Heechae Choi*, Y.-C. Chung*, T. Song*, “Electronically Double‐Layered Metal Boride Hollow Nanoprism as an Excellent and Robust Water Oxidation Electrocatalysts” Adv. Energy Mater. 2019, 1803799 (Front Cover).
  4. Y. J. Kwon, H. W. Kim, W. C. Ko, Heechae Choi, Y.-H. Ko, and Y. K. Jeong, “Laser-engineered oxygen vacancies for improving the NO2 sensing performance of SnO2 nanowires” J. Mater. Chem. A, 2019, In press.
  5. J.-H. Hwang, M. A. Islam,  Heechae Choi, T. J. Ko, K. L. Rodriguez, H.-S. Chung, Y. Jung, W. H. Lee, “Improving Electrochemical Pb2+ Detection Using a Vertically Aligned 2D MoS2 NanofilmAnal. Chem. 2019, 91, 11770-11777 (Cover Article).
  6. Y.-R. Hong, S. Mhin, K. M. Kim, W.-S. Han, Heechae Choi, G. Ali, K. Y. Chung, H. J. Lee, S.-I Moon, S. Dutta, S. Sun, Y.-G. Jung, T. Song, H. Han, “Electrochemically activated cobalt nickel sulfide for an efficient oxygen evolution reaction: partial amorphization and phase control”, J. Mater. Chem. A, 2019, 7, 3592-3602 (Inside Cover Article)
  7. M. Choi, Heechae Choi, Y.-T. Kim, J. Ahn, “Material Design for Ge2Sb2Te5 Phase-change Material with Thermal Stability and Lattice Distortion” Scr. Mater. 2019, 170, 16-19.
  8. M. Choi, Heechae Choi, J. Ahn, and Y. T. Kim, “Interface-Driven Phase Transition of Phase-Change Material” Cryst. Growth. Des. 2019, 19. 2123-2130 (Front Cover).
  9. M. Wang, J. H. Kim, S. S. Han, M. Je, J. Gil, C. Noh, T.-J. Ko, K. S. Lee, D. I. Son. T.-S. Bae, H. I. Ryu, K. H. Oh, Y. J. Jung, Heechae Choi, H.-S. Chung, Y. Jung, “Structural Evolutions of Vertically Aligned Two-Dimensional MoS2 Layers Revealed by in Situ Heating Transmission Electron Microscopy” J. Phys. Chem. C, 2019, 123, 27843-27853.
  10. R. C. Pawar, S. Kang, H. Han, Heechae Choi, C. S. Lee, “In situ reduction and exfoliation of g-C3N4 nanosheets with copious active sites via a thermal approach for effective water splitting” Catal. Sci. Technol. 2019, 9, 1004.
  11. J. Leduc, Y. Goenuellue, P. Ghamgosar, S. You, J. Mouzon, Heechae Choi, A. Vomiero, M. Grosch, and S. Mathur, “Electronically-Coupled Phase Boundaries in α‑Fe2O3/Fe3O4 Nanocomposite Photoanodes for Enhanced Water Oxidation”, ACS Appl. Nano Mater. 2019, 2, 334-342.


  1. H. Han, K.M. Kim, Heechae Choi*, et al., “Parallelized Reaction Pathway and Stronger Internal Band Bending by Partial Oxidation of Metal Sulfide–Graphene Composites: Important Factors of Synergistic Oxygen Evolution Reaction Enhancement”, ACS Catal. 2018, 8, 4091 (Cover Article).
  2. H. Park, J. Kwon, Heechae Choi, D. Shin, T. Song, “Unusual Na+ Ion Intercalation/Deintercalation in Metal-Rich Cu1.8S for Na-Ion Batteries”, ACS Nano 2018, 12, 2827.
  3. Heechae Choi, Seong-I Moon, Taeseup Song, Seungchul Kim,”Hydrogen-free defects in hydrogenated black TiO2Phys. Chem. Chem. Phys. 2018, 20, 19871.



  1. Heechae Choi, S. Khan, J. Choi, D. T. T. Dinh, S. Y. Lee, U. Paik, S. H. Cho, S. Kim, “Synergetic control of band gap and structural transformation for optimizing TiO2 photocatalysts”App. Catal. B: Environ., 2017,210, 513.
  2. S. Khan, H. Cho, D. Kim, S. S. Han, K. H. Lee, S. H. Cho, T. Song, Heechae Choi*, “Defect engineering toward strong photocatalysis of Nb-doped anatase TiO2: Computational predictions and experimental verifications”, Appl. Catal. B: Environ. 2017,206, 520.
  3. H. Park, Heechae Choi, T. Song, and U. Paik, “Microstructural control of new intercalation layered titanoniobates with large and reversible d-spacing for easy Na+ ion uptake” Science Advances, 2017, 3, e1700509.
  4. Y.-W. Lee, B.-S. Kim, J. Hong, Heechae Choi, H.-S. Jang, B. Hou, S. Pak, J. Lee, S.-H. Lee, S. M. Morris, D. Whang, J.-P. Hong,“Hierarchically assembled tubular shell-core-shell heterostructure of hybrid transition metal chalcogenides for high-performance supercapacitors with ultrahigh cyclability” Nano Energy 2017, 37, 15.
  5. Donghun Kim, Byung Chul Yeo, Dongbin Shin, Heechae Choi, Seungchul Kim, Noejung Park, Sang Soo Han, “Dissimilar anisotropy of electron versus hole bulk transport in anatase TiO2: Implications for photocatalysis” Phys. Rev. B, 2017,95, 045209.
  6. S. Khan+, Heechae Choi+(+: Co-first author), S. Y. Lee, O. M. Ntwaeaborwa, S. Kim, and S.-H. Cho, “Unexpected roles of interstitially doped lithium in blue and green light emitting Y2O3:Bi3+: Combined experimental and computational study”, Inorg. Chem. 2017, 56, 12139-12147
  7. M. Choi+, Heechae Choi+(+: Co-first author), K.-R. Lee, S. Kim, Y. T. Kim, J. Ahn, “Effects of Y dopant on lattice distortion and electrical properties of In3SbTe2 phase-change material”, Phys. Status Solidi Rapid Res. Lett. 2017, 11, 1700275. (Front Cover)
  8. H. Cho, H. Son, D. Kim, M. Lee, S. B., H. Han, K. M. Kim, S. Kim, Heechae Choi*, T. Song*, K. H. Lee*, “Impact of Mg-doping site control in the performance of Li4Ti5O12 Li-ion battery anode: First-principles predictions and experimental verifications”J. Phys. Chem. C, 2017,121, 144207.
  9. H. Han, K. M. Kim, C.-W. Lee, Caroline S. Lee, R. Pawar, J. L. Jones, Y.-R. Hong, J.-H. Ryu, T. Song, S.H. Kang, Heechae Choi, and S. Mhin, Phys. Chem. Chem. Phys. 2017, 19, 28207-28215.



  1. Heechae Choi, D. Shin, B. C. Yeo, T. Song, S. S. Han, N. Park, S. Kim, “Simultaneously controllable doping sites and the activity of a W-N codoped TiO2 photocatalyst”, ACS Catal., 2016,6, 2745.
  2. J. Son, M. Choi, Heechae Choi, et al. “Structural evolution of graphene in air at the electrical breakdown limit” Carbon, 2016, 99, 466.


Full list of publications including papers before 2016 (Google Scholar):