publications

Naeun Kim, Min Jung Lee*, Hyunguk Kwon*, Theoretical Kinetic Study of SF₆ Decomposition via Reactions with H and OH Radicals, Int. J. Energy Res. 2025 (2025) 2013830.

Dang Khoi Le, Min Jung Lee, Hyunguk Kwon*, Optimization of a hydrogen burner to minimize NOₓ emissions using computational fluid dynamics and response surface methodology, Fuel 401 (2025) 135818.

Dang Khoi Le, Min Jung Lee*, Hyunguk Kwon*, Bubble dynamics modeling with a chemical reaction for methane pyrolysis in molten tin via computational fluid dynamics, Int. J. Hydrogen Energy 139 (2025) 454-466.

Yohan Kim, Hyunguk Kwon*, Min Jung Lee*, Mitigating NOₓ Emissions in Hydrogen-Fueled Industrial Burners Through Residence Time Control, Case Stud. Therm. Eng. 73 (2025) 106523.

Taek Kim†, Junyoung Lee†, Yunhyeok Ko, Geun-Ho Chong, Dohyung Kang*, Hyunguk Kwon*, Catalytic molten Zn-Bi alloys for methane pyrolysis, Chem. Eng. J. 509 (2025) 161304.

Dang Khoi Le, Hyunguk Kwon*, Min Jung Lee*, Numerical and experimental investigation of the correlation between inlet flow rates, temperature, and NOₓ emissions in a hydrogen-fueled industrial burner, Appl. Therm. Eng. 259 (2025) 124748.

Vempuluru Navakoteswara Rao*, Chi Won Ahn, Yonghee Lee, Muthukonda Venkatakrishnan Shankar*, Hyunguk Kwon, Kyeounghak Kim, Mashallah Rezakazemi, Sang-jae Kim*, Jun-Mo Yang*, Insights into Excitons Manipulation in Metal Chalcogenides based Nano-heterojunction Photocatalysts: A Breakthrough in Green Hydrogen Production, Coord. Chem. Rev. 552 (2025) 216176.

Vempuluru  Navakoteswara Rao†*, Hyunguk Kwon†, M. Nagaveni, P. Ravi*, Yonghee Lee, Seong Jae Lee, Kyeounghak Kim*, M. V. Shankar*, Jung Ho Yoo, Chiwon Ahn, San-jae Kim*, Jun Mo Yang*, Modulating Schottky Barriers and Active Sites of Ag-Ni bi-metallic Cluster on Mesoporous Carbon Nitride for Enhanced Photocatalytic Hydrogen Evolution, Chem. Eng. J. 499 (2024) 156179.

Hyunguk Kwon, Jeong Woo Han*, Role of surface termination and strain for oxygen incorporation on Fe-doped SrTiO₃ surfaces, Int. J. Hydrogen Energy 86 (2024) 1228-1237.

Hyunho Lee, Jinwoo Kim, Jaewan Baek, Hyunguk Kwon*, Mingi Choi*, Effects of water on the degradations in the Ni-YSZ anode of the direct ammonia solid oxide fuel cells, Chem. Eng. J. 497 (2024) 154764.

Yeongjun Yoon, Hyo Min You, Jinho Oh, Jung-Joon Lee, Jeong Woo Han*, Kyeounghak Kim*, Hyunguk Kwon*, Recent advances in atomic-scale simulations for supported metal catalysts, Mol. Catal. 554 (2024) 113862.

Hyo Min You, Yeongjun Yoon, Jeonghyun Ko, Jisu Back, Hyunguk Kwon*, Jeong Woo Han*, Kyeounghak Kim*, Atomistic Scale Modeling of Anode/Electrolyte Interfaces in Li-ion Batteries, Langmuir 40 (2024) 1961-1970. (Selected as an ACS Editors’ Choice Article)

Hyo Min You, Tsuyoshi Nagasawa, Jae Woo Lee, Hyunguk Kwon*, Kyeounghak Kim*, Mechanistic study of oxygen reduction reaction on a Pd/CeO2-ZrO2 catalyst, Appl. Surf. Sci. 648 (2024) 159045.

Debabrata Chanda, Hyunguk Kwon, Mikiyas Mekete Meshesha, Jang Seok Gwon, Minkyu Ju, Kyeounghak Kim, Bee Lyong Yang*, Modulating interfacial electronic coupling of copper-mediated NiFe layered double hydroxide nanoprisms via structural engineering for efficient OER in wireless photovoltaic-coupled and anion exchange membrane water electrolysis, Appl. Catal. B: Environ. 340 (2024) 123187.

Vempuluru Navakoteswara Rao*, Hyunguk Kwon, Ravi Parnapalle, Bhargava Urupalli, Nagaveni Munnelli, Yonghee Lee, Sathish Marappan, Sakar Mohan, Mamatha Kumari Murikinati, Shankar Muthukonda Venkatakrishnan*, Kyeounghak Kim*, Chi Won Ahn, Jun-Mo Yang*, ZnS/ZnSe heterojunction photocatalyst for augmented hydrogen production: Experimental and theoretical insights, Int. J. Hydrog. Energy 51 (2024) 524-539.

Colin Banyon, Matthew J Montgomery, Hyunguk Kwon, Alan L Kastengren, Lisa D Pfefferle, Travis Sikes, Yuan Xuan, Charles S McEnally, Robert S Tranter*, Temperature measurements in heavily-sooting ethylene/air flames using synchrotron x-ray fluorescence of krypton, Combust. Flame 257 (2023) 112494.

Vempuluru Navakoteswara Rao†*, Hyunguk Kwon†, Yonghee Lee, Parnapalli Ravi, Chi Won Ahn, Kyeounghak Kim*, Jun-Mo Yang*, Synergistic integration of MXene nanosheets with CdS@TiO2 core@shell S-scheme photocatalyst for augmented hydrogen generation, Chem. Eng. J. 471 (2023) 144490.

Hyunguk Kwon, Giannis Mpourmpakis*, Ab Initio Thermochemistry of Highly Flexible Molecules for Thermal Decomposition Analysis, J. Chem. Theory Comput. 19 (2023) 3652-3663. (Featured on the cover of the Journal)

Mona Abdelgaid, Evan V Miu, Hyunguk Kwon, Minttu M Kauppinen, Henrik Grönbeck, Giannis Mpourmpakis*, Multiscale modeling reveals aluminum nitride as an efficient propane dehydrogenation catalyst, Catal. Sci. Technol. 13 (2023) 3527-3536. (Featured on the cover of the Journal)

Matthew J Montgomery*, Hyunguk Kwon, Alan L Kastengren, Lisa D Pfefferle, Travis Sikes, Robert S Tranter, Yuan Xuan, Charles S McEnally, In situ temperature measurements in sooting methane/air flames using synchrotron x-ray fluorescence of seeded krypton atoms, Sci. Adv. 8 (2022) eabm7947.

Jihang Li, Hyunguk Kwon, Drue Seksinsky, Daniel Doleiden, Jacqueline O'Connor, Yuan Xuan, Michel Akiki, James Blust, Describing the Mechanism of Instability Suppression Using a Central Pilot Flame With Coupled Experiments and Simulations,  J. Eng. Gas Turbines Power. 144 (2022) 011015.

Hyunguk Kwon, Yuan Xuan*, Pyrolysis of bio-derived dioxolane fuels: A ReaxFF molecular dynamics study, Fuel 306 (2021) 121616.

Aditya Lele†, Hyunguk Kwon†, Karthik Ganeshan, Yuan Xuan, Adri CT van Duin*, ReaxFF molecular dynamics study on pyrolysis of bicyclic compounds for aviation fuel, Fuel 297 (2021) 120724.

Matthew J Montgomery*, Hyunguk Kwon, Jochen AH Dreyer, Yuan Xuan, Charles S McEnally, Lisa D Pfefferle, Effect of ammonia addition on suppressing soot formation in methane co-flow diffusion flames, Proc. Combust. Inst. 38 (2021) 2497-2505.

Simon Lapointe*, Yuan Xuan, Hyunguk Kwon, Russell Whitesides, Matthew J. McNely, A computationally-efficient method for flamelet calculations, Combust. Flame 221 (2020) 94-102.

Hyunguk Kwon†, Aditya Lele†, Junqing Zhu, Charles S McEnally, Lisa D Pfefferle, Yuan Xuan, Adri CT van Duin*, ReaxFF-based molecular dynamics study of bio-derived polycyclic alkanes as potential alternative jet fuels, Fuel 279 (2020) 118548.

Hyunguk Kwon*, Simon Lapointe, Kuiwen Zhang, Scott W Wagnon, William J Pitz, Junqing Zhu, Charles S McEnally, Lisa D Pfefferle, Yuan Xuan, Sooting tendencies of 20 bio-derived fuels for advanced spark-ignition engines, Fuel 276 (2020) 118059.

Hyunguk Kwon†, Brian D Etz†, Matthew Montgomery, Richard Messerly, Sharmin Shabnam, Shubham Vyas, Adri CT van Duin, Charles Stewart Mcenally, Lisa D Pfefferle, Seonah Kim*, Yuan Xuan*, Reactive Molecular Dynamics Simulations and Quantum Chemistry Calculations to Investigate Soot-Relevant Reaction Pathways for Hexylamine Isomers, J. Phys. Chem. A 124 (2020) 4290-4304.

Hyunguk Kwon, Sharmin Shabnam, Adri CT van Duin, Yuan Xuan*, Numerical simulations of yield-based sooting tendencies of aromatic fuels using ReaxFF molecular dynamics, Fuel 262 (2020) 116545.

Hyunguk Kwon*, Abhishek Jain, Charles S McEnally, Lisa D Pfefferle, Yuan Xuan, Numerical investigation of the pressure-dependence of yield sooting indices for n-alkane and aromatic species, Fuel 254 (2019) 115574.

Bonjae Koo†, Kyeounghak Kim†, Jun Kyu Kim†, Hyunguk Kwon, Jeong Woo Han*, WooChul Jung*, Sr segregation in perovskite oxides: why it happens and how it exists, Joule 2 (2018) 1476-1499.

Jinho Oh, Kwanyong Jeong, Tae Wan Kim, Hyunguk Kwon, Jeong Woo Han, Ji Hoon Park*, Young‐Woong Suh*, 2‐(N‐Methylbenzyl)pyridine: A Potential Liquid Organic Hydrogen Carrier with Fast H2 Release and Stable Activity in Consecutive Cycles, ChemSusChem 11 (2018) 661-665. (Featured on the cover of the Journal)

Ja Yang Koo†, Hyunguk Kwon†, Minwoo Ahn, Mingi Choi, Ji-Won Son, Jeong Woo Han*, Wonyoung Lee*, Suppression of Cation Segregation in (La,Sr)CoO3−δ by Elastic Energy Minimization, ACS Appl. Mater. Interfaces 10 (2018) 8057-8065.

Bohyun Hwang†, Hyunguk Kwon†, Jeonghyun Ko, Byung-Kook Kim, Jeong Woo Han*, Density functional theory study for the enhanced sulfur tolerance of Ni catalysts by surface alloying, Appl. Surf. Sci. 429 (2018) 87-94.

Bonjae Koo†, Hyunguk Kwon†, YeonJu Kim, Han Gil Seo, Jeong Woo Han*, WooChul Jung*, Enhanced oxygen exchange of perovskite oxide surfaces through strain-driven chemical stabilization, Energy Environ. Sci. 11 (2018) 71-77. (Featured on the cover of the Journal)

Zengmin Tang, Hyunguk Kwon, Minyoung Yi, Kyungpil Kim, Jeong Woo Han*, Woo‐Sik Kim*, Taekyung Yu*, Role of Halide Ions for Controlling Morphology of Copper Nanocrystals in Aqueous Solution, ChemistrySelect 2 (2017) 4655-4661.

Hyunguk Kwon, Jeong Woo Han*,  Investigation of LiO2 Adsorption on LaB1−xB′xO3(001) for Li-Air Battery Applications: A Density Functional Theory Study, J. Korean Ceram. Soc. 53 (2016) 306-311.

Hyunguk Kwon, Wonyoung Lee*, Jeong Woo Han*, Suppressing cation segregation on lanthanum-based perovskite oxides to enhance the stability of solid oxide fuel cell cathodes, RSV Adv. 6 (2016) 69782-69789.

Hyunguk Kwon, Jinwoo Park, Byung-Kook Kim, and Jeong Woo Han*, Effect of B-Cation Doping on Oxygen Vacancy Formation and Migration in LaBO3: A Density Functional Theory Study, J. Korean Ceram. Soc. 52 (2015) 331-337.

Jeonghyun Ko, Hyunguk Kwon, Hyejin Kang, Byung-Kook Kim, Jeong Woo Han*, Universality in surface mixing rule of adsorption strength for small adsorbates on binary transition metal alloys, Phys. Chem. Chem. Phys. 17 (2015) 3123-3130.