CV
Xujun Li, Ph.D.
Postdoctoral Researcher, Paul Scherrer Institut (PSI), Switzerland
Hydrothermal conversion | Hydrogen production | Catalysis | Supercritical water gasification | Heat and mass transfer
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Profile
I am a postdoctoral researcher at Paul Scherrer Institut (PSI), working on high-pressure hydrothermal reaction systems for sustainable energy and environmental applications. My work combines experimental analysis, reactor-level thinking, and computational methods to understand hydrogen-rich gas production, catalytic performance, salt behavior, and transport phenomena in complex reacting systems.
Current Position
| Period | Position | Institution |
|---|
| 2024-present | Postdoctoral Researcher | Paul Scherrer Institut (PSI), Switzerland |
Education
| Period | Degree and Training | Institution |
|---|
| 2017-2023 | Ph.D. | Xi’an Jiaotong University |
| 2021-2022 | Joint Training Ph.D. | Otto von Guericke University Magdeburg |
| 2015-2017 | M.S. | Xi’an Jiaotong University |
| 2011-2015 | B.S. | Shandong University |
Research Interests
- Supercritical water gasification and hydrothermal waste treatment
- Hydrogen production and reactor design optimization
- Catalytic hydrothermal reactions and catalyst stability
- Salt crystallization, deposition, and desalination in supercritical water
- Heat and mass transfer in multiphase flows and thermochemical reactions
- Molecular dynamics simulations, computational fluid dynamics, and mechanism analysis
Technical Expertise
Computational and modelling tools
- Computational fluid dynamics: Ansys Fluent, SpaceClaim, Tecplot 360, CFD-Post
- Molecular dynamics: Materials Studio, LAMMPS, OVITO
- Process and engineering tools: Aspen Plus, AutoCAD, Origin, Visio, ImageJ
- Research workflow: EndNote, scientific visualization, data analysis, AI-assisted literature and writing workflows
Experimental and analytical methods
- Thermal and gas analysis: TG/DSC-IR, elemental analysis, TOC/TN
- Composition and trace analysis: ICP-MS, ion chromatography, HPLC
- Surface and structural characterization: XPS, SEM, FE-TEM, SC-XRD
- High-pressure hydrothermal reaction and product analysis workflows
Publications
T. Kondratowicz, A. Quenet, X. Li, A. Testino, O. Krocher, F. Vogel and D. Baudouin, Ru/CeO2 catalysts for supercritical water gasification of glycerol: stability, activity, and coke hydrothermal oxidation, Catalysis Science & Technology, 16 (2026) 4200-4212.
K. Luo, R. Dong, X. Li, Z. Peng, L. Lu, J. Xu, H. Jin and L. Guo, Thermodynamic and safety analysis for hydrogen production in a supercritical water gasification system of coal by multi-oxidizers distribution, Energy, 331 (2025) 137105.
L. Li, P. Peng, G. Wang, X. Li, W. Cao and Z. Gong, Study on the gasification mechanisms of key intermediates of oily sludge in supercritical water by ReaxFF-MD method, Energy, 330 (2025) 136907.
L. Li, G. Wang, X. Li, S. Liu and W. Cao, Revealing the catalytic gasification mechanisms of toluene and naphthalene in supercritical water using ReaxFF-MD and DFT methods, The Journal of Supercritical Fluids, 222 (2025) 106593.
L. Lu, Z. Fang, S. Liu, X. Li, W. Cao, H. Jin, Y. Chen and L. Guo, Crystallization and deposition of mixed potassium and sodium salts in supercritical water, Desalination, 606 (2025) 118759.
Z. Li, J. Lou, X. Wu, X. Li, F. Chang, H. Wang, et al., Molecular dynamics study on bubble nucleation characteristics on rectangular Nano-Grooved surfaces, Journal of Molecular Liquids, 2024.126836.
X. Li, K. Chen, X. Qi, L. Li, H. Jin and L. Guo, Optimal design of a supercritical water gasification reactor for enhanced desalination, Desalination 2025 Vol. 600 Pages 118483.
X. Li, G. Ou, S. Liu, L. Li, L. Lu, X. Qi, H. Jin, L. Guo, Insight into particle size distribution and particle-scale reactions in a supercritical water fluidized bed reactor by CPFD method, International Communications in Heat and Mass Transfer, 159 (2024) 108148. .
X. Qi, X. Li, Y. Huang, S. Guo, Y. Chen, H. Jin, L. Guo, Combining experiment and theory to study the mechanism of lignin supercritical water gasification, Renewable Energy, (2024) 120786.
X. Li, X. Meng, Z. Zhuang, G. He, L. Li, H. Jin, L. Guo, In situ visualization of salt crystallization in sub-/supercritical water environments, Desalination, 583 (2024) 117700. http://doi.org/10.1016/j.desal.2024.117700.
X. Qi, J. Zhang, X. Li, J. Cui, Y. Chen, H. Jin, L. Guo, Mechanistic insights and catalytic enhancement of phenolic wastewater supercritical water gasification: A combined experiment and density functional theory study, J. Environ. Manage., 358 (2024) 120836.
X. Wei, X. Li and R. Bahr, Optimizing metal part distortion in the material extrusion-thermal debinding-sintering process: An experimental and numerical study, Heliyon, 10 (2024) e28899.
X. Qi, Z. Ren, F. Meng, L. Lu, F. Liu, X. Li, H. Jin, Y. Chen and L. Guo, Thermodynamic and environmental analysis of an integrated multi-effect evaporation and organic wastewater supercritical water gasification system for hydrogen production, Applied Energy, 357 (2024) 122449.
X. Li, X. Qi, L. Lu, J. Zhao, H. Jin, Z. Ge, Y. Chen, L. Guo, Experimental and molecular dynamics simulation study on solubility characteristics of chloride and sulfate salts in supercritical water, J. Supercrit. Fluids, 205 (2024).
L. Li, X. Li and W. Cao, An experimental and thermodynamic equilibrium investigation of heavy metals transformation in supercritical water gasification of oily sludge, Journal of Environmental Management, 348 (2023) 119365.
X. Qi, X. Li, F. Liu, L. Lu, H. Jin, W. Wei, Y. Chen, L. Guo, Hydrogen production by kraft black liquor supercritical water gasification: Reaction pathway and kinetic, Energy, 282 (2023) 128839.
X. Li, J. Sun, X. Wei, L. Li, H. Jin, L. Guo, Molecular dynamics study with COMPASS II forcefield on nucleation and growth mechanism of sodium chloride in supercritical water, J. Supercrit. Fluids, 202 (2023) 106053..
G. Wang, J. Li, X. Li, J. Kou, Z. Ge, L. Li, P. Peng, L. Guo, Experimental study on supercritical water gasification of oily sludge using a continuous two-step method, J. Hazard. Mater., 455 (2023) 131619.
X. Li, K. Chen, X. Wei, H. Jin, G. Wang, L. Guo, E. Tsotsas, Distribution characteristics of salt crystals in a supercritical water fluidized bed reactor with CFD-PBM coupled model, Powder Technol., 420 (2023) 118357.
L. Li, X. Li, W. Cao, Reaction pathway and kinetics study on supercritical water gasification of oily sludge, J. Anal. Appl. Pyrolysis, 170 (2023) 105920.
L. Li, G. Wang, X. Li, L. Wang, J. Zhang, K. Cheng, P. Peng, W. Cao, H. Jin, L. Guo, Experimental study on alkali catalytic gasification of oily sludge in supercritical water with a continuous reactor, J. Environ. Manage., 327 (2023) 116957.
Talks
July 01, 2022
Presentation at The 1st World Conference on Multiphase Transportation, Conversion & Utilization of Energy, Online
March 12, 2022
Poster at Annual Meeting of the ProcessNet Departments Computational Fluid Dynamics & Mixing Processes & Agglomeration & Bulk Solids Technology, Leipzig, Germany
August 01, 2018
Talk at The 17th International Conference on Clean Energy, Shenyang, China
March 01, 2018
Talk at International Heat Transfer Conference Digital Library, Beijing, China
Teaching
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Education
- Ph.D, Xi’an Jiaotong University, 2017-2023
- Joint Training Ph.D, Otto von Guericke University Magdeburg, 2021-2022
- M.S., Xi’an Jiaotong University, 2015-2017
- B.S., Shandong University, 2011-2015
Research Interests
- Supercritical Water Gasification and Waste Treatment
- Hydrogen Production and Optimization of Reactor Design
- Heat/Mass Transfer in Multiphase Flows and Thermochemical Reactions
- Molecular Dynamics Simulations and Computational Fluid Dynamics
Software Skills
*Including, but not limited to the following:
- Computational Fluid Dynamics:
- Ansys Fluent, SpaceClaim, Tecplot 360, CFD-Post
- Molecular Dynamics Simulations:
- Materials studio; LAMMPS; Ovito;
- Others:
- Aspen Plus, Auto CAD, Endnote, Origin, Visio, Image J, ChatGPT, Midjourney
Experimental Skills
Synchronous thermal analysis infrared spectroscopy analyzer (TG/DSC-IR); Inductively coupled plasma mass spectrometer (ICP-MS); Ion chromatograph (IC); X-ray photoelectron spectroscopy (XPS); Scanning electron microscope (SEM);
Elemental analyzer (EA); High Performance Liquid Chromatography (HPLC); Total organic carbon/Total nitrogen analyzer (TOC/TN);
Field Emission Transmission Electron Microscope (FE-TEM); Single Crystal X-ray Diffractometer (SC-XRD).
Publications
T. Kondratowicz, A. Quenet, X. Li, A. Testino, O. Krocher, F. Vogel and D. Baudouin, Ru/CeO2 catalysts for supercritical water gasification of glycerol: stability, activity, and coke hydrothermal oxidation, Catalysis Science & Technology, 16 (2026) 4200-4212.
K. Luo, R. Dong, X. Li, Z. Peng, L. Lu, J. Xu, H. Jin and L. Guo, Thermodynamic and safety analysis for hydrogen production in a supercritical water gasification system of coal by multi-oxidizers distribution, Energy, 331 (2025) 137105.
L. Li, P. Peng, G. Wang, X. Li, W. Cao and Z. Gong, Study on the gasification mechanisms of key intermediates of oily sludge in supercritical water by ReaxFF-MD method, Energy, 330 (2025) 136907.
L. Li, G. Wang, X. Li, S. Liu and W. Cao, Revealing the catalytic gasification mechanisms of toluene and naphthalene in supercritical water using ReaxFF-MD and DFT methods, The Journal of Supercritical Fluids, 222 (2025) 106593.
L. Lu, Z. Fang, S. Liu, X. Li, W. Cao, H. Jin, Y. Chen and L. Guo, Crystallization and deposition of mixed potassium and sodium salts in supercritical water, Desalination, 606 (2025) 118759.
Z. Li, J. Lou, X. Wu, X. Li, F. Chang, H. Wang, et al., Molecular dynamics study on bubble nucleation characteristics on rectangular Nano-Grooved surfaces, Journal of Molecular Liquids, 2024.126836.
X. Li, K. Chen, X. Qi, L. Li, H. Jin and L. Guo, Optimal design of a supercritical water gasification reactor for enhanced desalination, Desalination 2025 Vol. 600 Pages 118483.
X. Li, G. Ou, S. Liu, L. Li, L. Lu, X. Qi, H. Jin, L. Guo, Insight into particle size distribution and particle-scale reactions in a supercritical water fluidized bed reactor by CPFD method, International Communications in Heat and Mass Transfer, 159 (2024) 108148. .
X. Qi, X. Li, Y. Huang, S. Guo, Y. Chen, H. Jin, L. Guo, Combining experiment and theory to study the mechanism of lignin supercritical water gasification, Renewable Energy, (2024) 120786.
X. Li, X. Meng, Z. Zhuang, G. He, L. Li, H. Jin, L. Guo, In situ visualization of salt crystallization in sub-/supercritical water environments, Desalination, 583 (2024) 117700. http://doi.org/10.1016/j.desal.2024.117700.
X. Qi, J. Zhang, X. Li, J. Cui, Y. Chen, H. Jin, L. Guo, Mechanistic insights and catalytic enhancement of phenolic wastewater supercritical water gasification: A combined experiment and density functional theory study, J. Environ. Manage., 358 (2024) 120836.
X. Wei, X. Li and R. Bahr, Optimizing metal part distortion in the material extrusion-thermal debinding-sintering process: An experimental and numerical study, Heliyon, 10 (2024) e28899.
X. Qi, Z. Ren, F. Meng, L. Lu, F. Liu, X. Li, H. Jin, Y. Chen and L. Guo, Thermodynamic and environmental analysis of an integrated multi-effect evaporation and organic wastewater supercritical water gasification system for hydrogen production, Applied Energy, 357 (2024) 122449.
X. Li, X. Qi, L. Lu, J. Zhao, H. Jin, Z. Ge, Y. Chen, L. Guo, Experimental and molecular dynamics simulation study on solubility characteristics of chloride and sulfate salts in supercritical water, J. Supercrit. Fluids, 205 (2024).
L. Li, X. Li and W. Cao, An experimental and thermodynamic equilibrium investigation of heavy metals transformation in supercritical water gasification of oily sludge, Journal of Environmental Management, 348 (2023) 119365.
X. Qi, X. Li, F. Liu, L. Lu, H. Jin, W. Wei, Y. Chen, L. Guo, Hydrogen production by kraft black liquor supercritical water gasification: Reaction pathway and kinetic, Energy, 282 (2023) 128839.
X. Li, J. Sun, X. Wei, L. Li, H. Jin, L. Guo, Molecular dynamics study with COMPASS II forcefield on nucleation and growth mechanism of sodium chloride in supercritical water, J. Supercrit. Fluids, 202 (2023) 106053..
G. Wang, J. Li, X. Li, J. Kou, Z. Ge, L. Li, P. Peng, L. Guo, Experimental study on supercritical water gasification of oily sludge using a continuous two-step method, J. Hazard. Mater., 455 (2023) 131619.
X. Li, K. Chen, X. Wei, H. Jin, G. Wang, L. Guo, E. Tsotsas, Distribution characteristics of salt crystals in a supercritical water fluidized bed reactor with CFD-PBM coupled model, Powder Technol., 420 (2023) 118357.
L. Li, X. Li, W. Cao, Reaction pathway and kinetics study on supercritical water gasification of oily sludge, J. Anal. Appl. Pyrolysis, 170 (2023) 105920.
L. Li, G. Wang, X. Li, L. Wang, J. Zhang, K. Cheng, P. Peng, W. Cao, H. Jin, L. Guo, Experimental study on alkali catalytic gasification of oily sludge in supercritical water with a continuous reactor, J. Environ. Manage., 327 (2023) 116957.
Talks
July 01, 2022
Presentation at The 1st World Conference on Multiphase Transportation, Conversion & Utilization of Energy, Online
March 12, 2022
Poster at Annual Meeting of the ProcessNet Departments Computational Fluid Dynamics & Mixing Processes & Agglomeration & Bulk Solids Technology, Leipzig, Germany
August 01, 2018
Talk at The 17th International Conference on Clean Energy, Shenyang, China
March 01, 2018
Talk at International Heat Transfer Conference Digital Library, Beijing, China
Teaching
Service and leadership