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Ph.D. student
Email: thong_nho_20@yahoo.com
Education
2016 – present Ph.D. student, Molecular Science and Technology Program, Taiwan International Graduate Program (TIGP), Academia Sinica, Taiwan
2012 M.Sc. in Theoretical Physics, University of Sciences, Vietnam National University - Ho Chi Minh City, Vietnam
2009 B.S. in Theoretical Physics, University of Sciences, Vietnam National University - Ho Chi Minh City, Vietnam
Work experience
2012 – 2016 Researcher, Molecular Science and Nano Materials Laboratory, Institute for
Computational Science and Technology (ICST), Ho Chi Minh City, Vietnam
2009 – 2010 Researcher, Theoretical Department, HCM Institute of Physics, 1 Mac Dinh Chi Street, District 1, Ho Chi Minh City, Vietnam
Research interests
- 2D materials for gas storage/catalytic reactions
- Coordinated porous polymers (MOFs) for gas storage/separation/reaction
Current study
H2 storage in 2D materials
We are taking advantage of the fact that surface metals present as effective adsorption sites for H2 loading. We use the state-of-the-art DFT calculations to determine electronic properties and theoretical adsorption capability of the materials. To bridge the gap with realistic applications, we applied the thermodynamic modeling to explore the temperature and pressure dependence of the gravimetric uptake. Finally, we implemented numerical kinetic Monte Carlo simulations to consider kinetic effects, as well as overcome the difficulty in the description of adsorption geometries appearing in the thermodynamic model.
H2 storage in metal-decorated frameworks
In our design, metal centers are of clustering-free problems. In addition, each metals can absorb multiple H2 that provide a promising platform for H2 storage and applications. We also implemented a thermodynamic model to estimate the gravimetric uptake over different temperature and pressure conditions.
H2O adsorption/reaction in coordinated porous polymers (MOFs)
The decomposition of MOFs in vapor or liquid water is the major problem that hinders its widespread applications. We aim to study the adsorption properties as well as the reaction mechanism of water with some selected MOFs. We try to model the diffusion/reaction of water with open metals in MOFs using DFT calculations and reaction kinetic, kMC methods. We hope to explain the experimental data as well as provide reliable schemes for the gas-metal reactions in porous structures.
Publications
1. Amol Deshmukh, Thong Nguyen-Minh Le, Cheng-chau Chiu, and Jer-Lai Kuo, DFT Study on the H2 Storage Properties of Sc-Decorated Covalent Organic Frameworks Based on Adamantane Units. The Journal of Physical Chemistry C, 2018. 122(29): p. 16853-16865.
Link: https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b06122
2. Mingxia Zhou, Thong Nguyen-Minh Le, Lam K. Huynh, Bin Liu, Effects of structure and size of Ni nanocatalysts on hydrogen selectivity via water-gas-shift reaction—A first-principles-based kinetic study. Catalysis Today, 2017. 280: p. 210-219.
Link: https://www.sciencedirect.com/science/article/abs/pii/S0920586116304837
3. Thong N-M Le, P. Raghunath, Lam K. Huynh, M.C. Lin, A computational study on the adsorption configurations and reactions of SiHx(x = 1-4) on clean and H-covered Si(100) surfaces. Applied Surface Science, 2016. 387: p. 546-556.
Link: https://www.sciencedirect.com/science/article/pii/S0169433216313289
4. M.V. Duong, H.T. Nguyen, N. Truong, T.N.M. Le, L.K. Huynh, Multi-Species Multi Channel (MSMC): An Ab Initio-based Parallel Thermodynamic and Kinetic Code for Complex Chemical Systems, International Journal of Chemical Kinetics, 47 (2015) 564-575.
Link: https://onlinelibrary.wiley.com/doi/abs/10.1002/kin.20930
5. T.N.-M. Le, B. Liu, L.K. Huynh, SurfKin: An ab initio kinetic code for modeling surface reactions, Journal of Computational Chemistry, 35 (2014) 1890-1899.
Link: https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.23704
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