Speaker
Prof.
George Froudakis
(Department of Chemistry - University of Crete)
Description
A Multi-Scale computational approach, combining both quantum and classical methods, is used for both, evaluating the hydrogen storage capacity of different materials ‘in silico’, and designing novel materials with enhanced storage capacity. Accurate ab-initio methods employed for investigating the nature of hydrogen interaction with different types of nanoporous materials, while Grand Canonical Monte Carlo simulations show their storage performance under different thermodynamic conditions. Carbon based materials and Metal Organic Frameworks (MOFs) are intensively investigated in different scales of size and theory. The storage capacity of Nanotubes (C-NT, BN-NT, SiC-NT) [1-3], Nanoscrolls [4], MOFs [5] and COFs [9] is evaluated under various conditions of temperature and pressure. Novel materials like pillared graphene [6] were designed and tested. Finally, the improvement of the storage capacity by functionalization [7] and doping [8] is evaluated under various thermodynamic conditions [10].
References:
1."Hydrogen Interaction with Single Wall Carbon Nanotubes. A Combined Quantum-Mechanics / Molecular-Mechanics study", G. E. Froudakis, Nano Letters 1 (2001) 179.
2."Why alkali doped Carbon Nanotubes poses high hydrogen uptake", G. E. Froudakis, Nano Letters 1 (2001) 531.
3.“SiC nanotubes: A novel material for hydrogen storage” Mpourmpakis G, Froudakis GE, Lithoxoos GP, Samios J. Nano Letters 6 (2006) 1581.
4.“Carbon Nanoscrolls: A Promising Material for Hydrogen Storage” G. Mpourmpakis, E. Tylianakis and G.E. Froudakis, NanoLetters 7 (2007) 1893-1897.
5.“Improving Hydrogen Storage Capacity of MOF by Functionalization of the Organic Linker with Lithium Atoms.” Klontzas, E.; Mavrandonakis, A.; Tylianakis, E.; Froudakis, G. E. NanoLetters 8 (2008) 1572-1576.
6.“Pillared Graphene: A New 3-D Network Nanostructure for Enhanced Hydrogen Storage” Dimitrakakis, G. K.; Tylianakis, E.; Froudakis, G. E. NanoLetters 8 (2008) 3166-3170.
7.“Enhancement of hydrogen adsorption in Metal-Organic Frameworks by the incorporation of the sulfonate group. A multiscale computational study”, A. Mavrandonakis, E. Klontzas, E. Tylianakis, G.E Froudakis, J. Am. Chem. Soc., 131 (2009) 13410–13414.
8.“Enhanced Hydrogen Storage by Spillover on Graphite with Surface Oxygen Groups: A DFT study” G. M. Psofogiannakis and G. E. Froudakis, J. Am. Chem. Soc. 131 (2009), 15133–15135
9."Designing 3-D COFs with enhanced hydrogen storage capacity." E. Klontzas, E. Tylianakis, G.E. Froudakis, Nano Letters, 10 (2010) 452–454.
10.“Hydrogen storage in nanotubes & nanostructures”, G.E. Froudakis, Materials Today 14 (2011) 324-328
Author
Prof.
George Froudakis
(Department of Chemistry - University of Crete)