Nanoscale Simulation (SIM)

Nanoscale simulation research team (SIM) has extensive experiences in the nanoscale modeling and simulations for both fundamental scientific findings and practical industrial significances. We aim to design and predict the properties of functional nanomaterials, and to create a unique understanding of the physicochemical processes at the nanoscale level. Our expertise includes first principles computational approaches, molecular dynamic simulation, hybrid QM/MM simulation,  enabling the in-depth analysis of molecular interactions and electronic transports for various applications such as catalysis, pollutant removal, and energy devices. This ‘in silico’ insight can accelerate the experimental research and development of nanotechnology applications in the fields of energy and environment.

Research focuses:

1.Catalysis for energy production

• CO2 conversion to hydrocarbons

• Biomass conversion to biofuels and biochemicals

• Fuel improvement (sulfur and oxygen removal)

2. Catalysis and absorbents for pollutant removal

• Heavy metals, H2S, NOx and volatile organic compound (VOCs) removal and sensors

3.   Materials for energy devices

• Dye-sensitized solar cell and Organic light-emitting diode

• Metal-ion batteries

Selected publications:

1. Catalysis for energy production

Deng, Y.; Huang, Y.; Ren, D.; Handoko, A. D.; Seh, Z. W.; Hirunsit, P.; Yeo, B. S. On the Role of Sulfur for the Selective Electrochemical Reduction of CO2 to Formate on CuSx Catalysts. ACS Appl. Mater. Interfaces 2018, 10 (34), 28572–28581. https://doi.org/10.1021/acsami.8b08428.

Huang, Y.; Handoko, A. D.; Hirunsit, P.; Yeo, B. S. Electrochemical Reduction of CO2 Using Copper Single-Crystal Surfaces: Effects of CO∗ Coverage on the Selective Formation of Ethylene. ACS Catal. 2017, 7 (3), 1749–1756. https://doi.org/10.1021/acscatal.6b03147.

2. Catalysis and absorbents for pollutant removal

Chitpakdee, C.; Junkaew, A.; Maitarad, P.; Shi, L.; Promarak, V.; Kungwan, N.; Namuangruk, S. Understanding the Role of Ru Dopant on Selective Catalytic Reduction of NO with NH3 over Ru-Doped CeO2 Catalyst. Chem. Eng. J. 2019, 369, 124–133. https://doi.org/10.1016/j.cej.2019.03.053.

Impeng, S.; Junkaew, A.; Maitarad, P.; Kungwan, N.; Zhang, D.; Shi, L.; Namuangruk, S. A MnN4 Moiety Embedded Graphene as a Magnetic Gas Sensor for CO Detection: A First Principle Study. Appl. Surf. Sci. 2019, 473, 820–827. https://doi.org/10.1016/j.apsusc.2018.12.209.

Junkaew, A.; Maitarad, P.; Arróyave, R.; Kungwan, N.; Zhang, D.; Shi, L.; Namuangruk, S. The Complete Reaction Mechanism of H2S Desulfurization on an Anatase TiO2 (001) Surface: A Density Functional Theory Investigation. Catal. Sci. Technol. 2017, 7 (2), 356–365. https://doi.org/10.1039/c6cy02030e.

Rungnim, C.; Promarak, V.; Hannongbua, S.; Kungwan, N.; Namuangruk, S. Complete Reaction Mechanisms of Mercury Oxidation on Halogenated Activated Carbon. J. Hazard. Mater. 2016, 310, 253–260. https://doi.org/10.1016/j.jhazmat.2016.02.033.

3. Materials for energy devices

Watthaisong, P.; Jungthawan, S.; Hirunsit, P.; Suthirakun, S. Transport Properties of Electron Small Polarons in a V2O5 Cathode of Li-Ion Batteries: A Computational Study. RSC Adv. 2019, 9 (34), 19483–19494. https://doi.org/10.1039/c9ra02923k.

Thongkham, W.; Lertsatitthanakorn, C.; Jitpukdee, M.; Jiramitmongkon, K.; Khanchaitit, P.; Liangruksa, M. Conductive Nanofilm/Melamine Foam Hybrid Thermoelectric as a Thermal Insulator Generating Electricity: Theoretical Analysis and Development. J. Mater. Sci. 2019, 54 (11), 8187–8201. https://doi.org/10.1007/s10853-019-03480-1.

Hirunsit, P.; Liangruksa, M.; Khanchaitit, P. Electronic Structures and Quantum Capacitance of Monolayer and Multilayer Graphenes Influenced by Al, B, N and P Doping, and Monovacancy: Theoretical Study. Carbon 2016, 108, 7–20. https://doi.org/10.1016/j.carbon.2016.07.005.

Namuangruk, S.; Sirithip, K.; Rattanatwan, R.; Keawin, T.; Kungwan, N.; Sudyodsuk, T.; Promarak, V.; Surakhot, Y.; Jungsuttiwong, S. Theoretical Investigation of the Charge-Transfer Properties in Different Meso-Linked Zinc Porphyrins for Highly Efficient Dye-Sensitized Solar Cells. Dalton Trans. 2014, 43 (24), 9166–9176. https://doi.org/10.1039/C4DT00665H.