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Cheng-chau Chiu (CCC)
Cheng-chau has moved to the Department of Chemistry of the National Sun Yat-sen University to start his independent career as an Assistant Professor.
Visit his lab here.
Education
2008 BSc, Chemistry, Technische Universität München, Germany
2010 MSc, Chemistry, Technische Universität München, Germany
2015 PhD, Chemistry, Technische Universität München, Germany
Professional Experience
Jan 2013 – Jan 2014
Junior Research Assistant, Institute of Chemical & Engineering Sciences and Institute of High Performance Computing, A*STAR, Singapore
May 2015 – Jul 2020
Post-Doc, Institute of Atomic and Molecular Sciences, Academia Sinica, Taiwan
Awards and Fellowships
2011 Jürgen Manchot Award, Department of Chemistry, Technische Universität München, Germany
2015 Erlenmeyer Medal, Department of Chemistry, Technische Universität München, Germany
2017, '19 IAMS Junior Fellowship, IAMS, Academia Sinica, Taiwan
2017 Distinguished Postdoctoral Scholar Fellowship, Academia Sinica, Taiwan
2019/'20 Young Scholar Fellowship Program ("Einstein-Program"), Ministry of Science and Technology, Taiwan
Research Interests
Catalysis
Chemistry of surfaces
Two dimensional materials
H2 storage
Reactions of Sugars under Mass Spectrometry conditions
Thermodynamical and kinetic models for chemical processes
Current Projects
Modelling Reactions of Sugars under Mass Spectrometry conditions:
Many sugars are chemically very similar, and thus hard to distinguish from each other. A potential method to distinguish different sugars is the so-called collision-induced dissociation mass spectrometry, in which cation-tagged sugar molecules are brought to dissociation in gas phase. We use computational methods to investigate the different dissociation channels in order to understand the differences in the experimentally observed dissociation patterns displayed by different sugars.
Modelling H2 storage materials:
We are exploring the potentials of porous structures as H2 storage materials. On the one hand, we are trying to come up with new concepts in the design of new materials and test their performance using first-principles based simulations. On the other hand, we try to use this system as a model to develop the thermodynamic models to convert calculated adsoprtion energies to temperature and pressure dependent, macroscopic observables.
Direct oxidation of benzene over graphene-type catalysts:
A main focus of the study is placed on the clarification of the mechanistic details of this reaction. Currently, we are trying to understand the influence of the edge sites on the reactivity.
Trends in the properties of selected 2D materials:
We are building a database for the transition metal dichalcogenides and similar materials of the same structure. Using this database we are trying to understand the material properties and reactivities from a molecular perspective. Ultimately we are hoping to obtain some easy to understand rules based on molecular orbital / band theory.
List of Publications
(* marks contributions as (co-)corresponding author)
T.N.M. Le, C.-c. Chiu,* J.-L. Kuo, “From the Perspective of DFT Calculations, Thermodynamic Modeling, and Kinetic Monte Carlo Simulations: The Interaction between Hydrogen and Sc2C Monolayers", Phys Chem Chem Phys, 2020, 22, 4387-4401, DOI: 10.1039/C9CP05796J
T.-J. Lin, C.-c. Chiu, “Influence of nonmetal dopants on charge separation of graphitic carbon nitride by time-dependent density functional theory”, Phys Chem Chem Phys, 2020, 22, 647-657,
DOI: 10.1039/C9CP06175D
C.-c. Chiu, H.T. Huynh, S.-T. Tsai, H.-Y. Lin, P.-J. Hsu, H.T. Phan, A. Karumanthra, H. Thompson, Y.-C. Lee, J.-L. Kuo, C.-K. Ni, “Toward Closing the Gap between Hexoses and N-Acetlyhexosamines: Experimental and Computational Studies on the Collision-Induced Dissociation of Hexosamines”, J Phys Chem A, 2019, 123, 6683-6700.
DOI: 10.1021/acs.jpca.9b04143
C.-c. Chiu, S.-T. Tsai, P.-J. Hsu, H.T. Huynh, J.-L. Chen, H.T. Phan, S.-P. Huang, H.-Y. Lin, J.-L. Kuo, C.-K. Ni, “Unexpected Dissociation Mechanism of Sodiated N-Acetylglucosamine and N-Acetylgalactosamine”, J Phys Chem A, 2019, 123, 3441-3453.
DOI: 10.1021/acs.jpca.9b00934
A. Deshmukh, T.N.M. Le, C.-c. Chiu,* J.-L. Kuo, “DFT Study on the H2 Storage Properties of Sc Decorated Covalent Organic Frameworks Based on Adamantane Units", J Phys Chem C, 2018, 122, 16853-16865
DOI: 10.1021/acs.jpcc.8b06122
T.-J. Lin, C.-c. Chiu, “Structures and Infrared Spectra of Calcium Phosphate Clusters by Ab Initio Methods with Implicit Solvation Models”, Phys Chem Chem Phys, 2018, 20, 345-356,
DOI: 10.1039/C7CP05975B.
S. Dinda, C.-c. Chiu, A. Genest, N. Rösch, “Evaluation of Density Functionals for Elementary Steps of Selective Oxidation Reactions”, Comput Theor Chem, 2017, 1101, 36-45,
DOI: 10.1016/j.comptc.2016.12.021
J.A. Tan, J.-W. Li, C.-c. Chiu, H.-Y. Liao, H.T. Huynh, J.-L. Kuo, "Tuning the Vibrational Coupling of H3O+ by Changing Its Solvation Environment", Phys Chem Chem Phys, 2016, 18, 30721-30732,
DOI: 10.1039/c6cp06326h.
A.R. Deshmukh, C.-c. Chiu, Y.-W. Chen, J.-L. Kuo, “Tunable Gravimetric and Volumetric Hydrogen Storage Capacities in Polyhedral Oligomeric Silsesquioxane Frameworks”, ACS Appl Mater Interfaces, 2016, 38, 25219–25228, DOI: 10.1021/acsami.6b06245.
L. Moskaleva, C.-c. Chiu, A. Genest, N. Rösch, “Transformations of Organic Molecules over Metal Surfaces: Insights from Computational Catalysis”, Chem Rec, 2016, 16, 2388-2404, DOI: 10.1002/tcr.201600048.
C.-c. Chiu, T. Vogt, L. Zhao, A. Genest, N. Rösch, “Structure and Electronic Properties of MoVO Type Mixed-Metal Oxides –A Combined View by Experiment and Theory”, Dalton Trans, 2015, 44, 13778-13795, DOI: 10.1039/C5DT01694K.
Z.-J. Zhao, C.-c. Chiu, J. Gong, “Molecular Understandings on the Activation of Light Hydrocarbons over Heterogeneous Catalysts”, Chem Sci, 2015, 6, 4403-4425, DOI: 10.1039/C5SC01227A.
C.-c. Chiu, A. Genest, A. Borgna, N. Rösch, “C-O Cleavage of Aromatic Oxygenates over Ruthenium Catalysts. A Computational Study of Reactions at Step Sites”, Phys Chem Chem Phys, 2015, 17, 15324-15330, DOI: 10.1039/C5CP01027F.
C.-c. Chiu, A. Genest, A. Borgna, N. Rösch, “Hydrodeoxygenation of Guaiacol over Ru(0001): A DFT Study” ACS Catal, 2014, 4 4178-4188, DOI: 10.1021/cs500911j.
L. Zhao, C.-c. Chiu, A. Genest, N. Rösch, “DFT Cluster Model Study of Mo-V-O-type Mixed-Metal Oxides” Comput Theor Chem, 2014, 1045, 57-65, DOI: 10.1016/j.comptc.2014.06.016.
C.-c. Chiu, G.N. Vayssilov, A. Genest, A. Borgna, N.Rösch, “Predicting Adsorption Enthalpies on Silicalite and HZSM-5. A Benchmark Study on DFT Strategies Addressing Dispersion Interactions” J Comput Chem, 2014, 35, 809-819, DOI: 10.1002/jcc.23558.
C.-c. Chiu, A. Genest, N. Rösch, “Formation of Propane in the Aqueous-Phase Processing of 1-Propanol over Platinum: A DFT Study” ChemCatChem, 2013, 5, 3299-3308, DOI: 10.1002/cctc.201300184.
C.-c. Chiu, A. Genest, N. Rösch, “Decomposition of Ethanol Over Ru(0001): A DFT Study” Top Catal, 2013, 56, 874–884, DOI 10.1007/s11244-013-0051-0.