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Dr. Alessandro Fortunelli, Prof. Claudio Amovilli

Title of the PhD project:
Catalysts design by predictive Modelling of Aqueous Phase Reforming of Liquid Renewable Feedstocks – APR of LRFs

Abstract of the PhD project:
Aqueous Phase Reforming (APR) can be considered as a process similar but alternative to the traditional SR since it can be used to convert streams of low value mixed polyols (generated by a range of sustainable biomass conversion processes such as pyrolysis) to H2/CO/CO2. Conversion of these compounds can be achieved using Pt based catalysts but the selectivity to higher value hydrocarbon has also been demonstrated using bi-metallic catalysts such as Pt-Re, Pt-Mn, and Pt-Ru. In this study, we will investigate and develop bimetallic catalysts under intermediate conditions, i.e. low temperatures (200-300°C) in presence of liquid pressurized water. Model compounds on which APR will be tested and with which we plan to start our studies are simple probe molecules such as CO2 and CH3OH. We will use various computational methods (based on DFT and systematic sampling techniques) to simulate and predict the geometric (shape, faceting) and electronic structure of bimetallic clusters of small to large size both free and supported on oxide substrates under the given conditions of temperature and reactant composition.

● T. Roongcharoen, S. Impeng, C. Chitpakdee, T. Rungrotmongkol, T. Jitwatanasirikul, S. Jungsuttiwong, S. Namuangruk, “Intrinsic property and catalytic performance of single and double metal atoms incorporated g-C3N4 for O2 activation: A DFT insight”, Applied Surface Science, (2020) 148671.
● T. Ungpittagul, T. Jaenjai, T. Roongcharoen, S. Namuangruk, K. Phomphrai, “Unprecedented Double Insertion of Cyclohexene Oxide in Ring-Opening Copolymerization with Cyclic Anhydrides Catalyzed by a Tin(II) Alkoxide Complex”, Macromolecules, 53 (2020) 9869-9877.
● T. Roongcharoen, S. Impeng, N. Kungwan, S. Namuangruk, “Revealing the effect of N-content in Fe doped graphene on its catalytic performance for direct oxidation of methane to methanol”, Applied Surface Science, 527 (2020) 146833.
● P. Praikaew, T. Roongcharoen, A. Charoenpanich, N. Kungwan, N. Wanichacheva, “Near-IR aza-BODIPY-based probe for the selective simultaneous detection of Cu2+ in aqueous buffer solutions and its application in biological samples”, Journal of Photochemistry and Photobiology A: Chemistry, 400 (2020) 112641.
● S. Impeng, T. Roongcharoen, P. Maitarad, H. Wu, C. Chitpakdee, V. Promarak, L. Shi, S. Namuangruk, “High selective catalyst for ethylene epoxidation to ethylene oxide: A DFT investigation”, Applied Surface Science, 513 (2020) 145799.
● A. Watwiangkham, T. Roongcharoen, N. Kungwan, “Effect of nitrogen substitution and π-conjugation on photophysical properties and excited state intramolecular proton transfer reactions of methyl salicylate derivatives: Theoretical investigation”, Journal of Photochemistry and Photobiology A: Chemistry, 389 (2020) 112267.
● T. Roongcharoen, N. Kungwan, R. Daengngern, C. Sattayanon, S. Namuangruk, “Nitric oxide oxidation on warped nanographene (C80H30): a DFT study”, Theoretical Chemistry Accounts, 138 (2019) 18.
● H.T. Huynh, H.T. Phan, P.-J. Hsu, J.-L. Chen, H.S. Nguan, S.-T. Tsai, T. Roongcharoen, C.Y. Liew, C.-K. Ni, J.-L. Kuo, “Collision-induced dissociation of sodiated glucose, galactose, and mannose, and the identification of anomeric configurations, Physical Chemistry Chemical Physics”, 20 (2018) 19614-19624.

Oral communications at conferences:

Poster communications at conferences:
● T. Roongcharoen; N. Kungwan, S. Namuangruk, ‘Stability and Reactivity of Fe embedded Nitrogen-doped Graphene Catalysts for Methane Oxidation to Methanol: A Theoretical Study’ at the 2nd Taiwan-Thailand-Vietnam Workshop on Theoretical and Computational Chemistry, the Sirindhorn Science Home, Thailand Science Park, Pathum Thani (Bangkok), Thailand, 17-20 January 2019.
● T. Roongcharoen; N. Kungwan, S. Namuangruk, ‘Theoretical insight into methane oxidation to methanol on Fe-embedded nitrogen-doped graphene’ at The 21st Asian workshop on first-principles electronic structure calculations, KAIST, Daejeon, Korea, 29-31 October 2018.
● T. Roongcharoen; N. Kungwan, S. Namuangruk ‘Theoretical insight into methane oxidation to methanol on Fe-embedded nitrogen-doped graphene’ at YCU Science Summer Program 2018 Frontier of Nano-Bioscience Collaboration of Materials Science and Life Science, Yokohama City University, Yokohama, Japan, 30 June – 3 August 2018.
● T. Roongcharoen; H.T. Phan; H.T. Huynh; P.-J. Hsu; H.S. Nguan; J.-L. Chen; N. Kungwan; J.-L. Kuo; ‘The dehydration by Collision-Induced Dissociation of Sodiated Glucose’ at International Graduate 2017 International Internship Program on Molecular Science and Technology research experience for Undergraduates Summer 2017 in International Graduate 2017 International Internship, Academia Sinica, Taipei, Taiwan, 30 July 2017.

Other achievements:
T. Roongcharoen, N. Kungwan, S. Namuangruk, “A first principle study of gas adsorption on Fe-doped nitrogen-coordinated graphene”, The Pure and Applied Chemistry International Conference 2019 (PACCON2019). 2019, PH7-PH12.

Dipartimento di Chimica e Chimica Industriale
Department of Chemistry and Industrial Chemistry
Via G. Moruzzi, 13 - Pisa, Italy
Corso di Dottorato in Scienze Chimiche e dei Materiali
Doctoral School in Chemistry and Material Science
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