Final Report Summary - COMHMAT (Computational study of hydrogen storage in metal-doped materials) Computational Study of Hydrogen Storage in Metal-Doped Materials (ComHMat)Researcher: Dr. George PsofogiannakisScientist in Charge: Prof. George Froudakis Despite the tremendous developments in fuel cell technology within the last 10-15 years, the much-anticipated extensive application of fuel-cell technologies in the transportation section has yet to be realized. The efficient, economical and safe storage of hydrogen onboard fuel-cell powered vehicles remains one of the critical bottlenecks. To be competitive with current vehicles, the weight and volume of the hydrogen storage system needed to provide sufficient mileage, its cost, safety and performance have to satisfy strict requirements. To date, none of the conventional alternatives (high pressure and cryogenic tanks, reversible adsorbents and metal hydrides) has provided a commercial breakthrough. As a result, innovative ways of storing hydrogen are now being examined on equal footing. Within this scope, Dr. Psofogiannakis, after receiving his PhD in Chemical Engineering from the University of Ottawa in Canada on a topic related to fuel cell catalysis, received in 2009 a highly competitive Marie-Curie International Re-Integration grant that would help him re-settle in Greece. Following the successful grant proposal, he worked alongside Professor Froudakis and his group at the University of Crete in order to study an innovative way of storing hydrogen. The mechanism is called “hydrogen spillover” and the task was to perform computer simulations to understand the process and identify promising materials that would enable the technology to advance. Hydrogen spillover is an innovative hydrogen storage process whereby a transition-metal doped sorbent binds hydrogen in atomic form by utilizing a catalytic pathway enabled by the metal nanoparticles. Dr. Psofogiannakis and Prof. Froudakis joined forces constructively and used their expertise in quantum chemical simulations and their close cooperation with experimental groups, to work on novel materials for hydrogen storage. Their work included a variety of existing and model-designed materials, such as metal-doped graphene and graphitic materials , graphite oxides , metal-organic frameworks (MOFs) , oxidized carbon foam , functionalized graphitic materials , novel two-dimensional graphdiyne , and defected graphitic materials with substitutional single-metal adatoms . In many cases, Dr. Psofogiannakis and Prof. Froudakis in-silico experiments assisted in the identification of functional hydrogen -spillover materials with improved hydrogen storage capacities [2,4,6,7,8 ]. Their work was published in top-quality scientific journals, and provided the starting point for a large number of follow-up work by both experimental and theoretical groups world-wide.Publications 1. G. Psofogiannakis and G.E. Froudakis, Journal of Physical Chemistry C, 113 (33), 14908-14915, 20092. G.M. Psofogiannakis and G.E. Froudakis, Journal of the American Chemical Society, 131 (42), 15133-15135, 20093. G. Psofogiannakis and G. Froudakis, Journal of Physical Chemistry C, 115, 4047-4053, 20114. G. Psofogiannakis, T. Steriotis, A. Bourlinos, E. Kouvelos, G. Charalambopoulou, A. Stubos and G. Froudakis, Nanoscale, 3, 933-936, 20115. G. Psofogiannakis and G. Froudakis, Chemical Communications, 47, 7933 – 7943, 20116. G. M. Psofogiannakis and G.E. Froudakis, Journal of Physical Chemistry C, 116 (36), 19211-19214, 20127. A. D. Lueking, G. Psofogiannakis, G. Froudakis, G., Journal of Physical Chemistry C., 117 (12), 6312-6319, 20138. A.D. Lueking, E. Klontzas, G. Psofogiannakis and G. Froudakis, in preparation.