Comparative DFT and catalytic evaluation of modified graphene supported nano oriented metals for electrochemical oxygen reduction and C-C coupling reactions
Project ID: PN-III-P1-1.1-TE2016-2191

Project ID: PN-III-P1-1.1-TE2016-2191
Projector director: Traistaru(Man) Isabela-Costinela
Project type: National
Project program: Research projects to stimulate the establishment of young independent research teams – TE competition 2016
Funded by: Unit Executive for Funding Higher Education, Research, Development and Innovation
Contractor: "Costin D. Nenitescu" Center of Organic Chemistry of Romanian Academy
Start date: 02 May 2018
End date: 30th October 2020

Project abstract:
Graphene the two dimensional substrate has become lately an exciting material with wondrous properties. GraphDoSuCat project proposes to unify theoretical and experimental tools for in-depth analysis of the promising catalytic properties of various sized gold nanoparticles (AuNP) supported on graphene (G) for Suzuki-Miyaura cross coupling reaction that has application in pharmaceutical industry. Starting from promising preliminary results and from a limited amount of information, GraphDoSuCat project aim to investigate theoretically the effect of particle size and of the graphene support on the interaction energies (adsorption, activation, dissociation, association energies of the reactants, intermediates and products) and in the meantime to synthesize, characterize and catalytic test narrow range AuNP on G support to identify the most efficient system. The same graphene material but modified with N, N-Fe shows promising electrochemical ability for oxygen reduction reaction (ORR) which takes place in the cathode of fuel cell an important bottleneck in developing efficient low temperature fuel cells. Therefore is seen as a viable replacement for the more expensive and scarce Pt. Despite the intensive studies, currently the progress to develop ORR doped nanocarbon catalysts is inhibited due to the lack of understanding the structures that constitute ORR active sites and mostly due to highly heterogeneity of the synthesized materials. GraphDoSuCat goal is to propose and investigate theoretically N, N-Fe G structures and to understand the role of N-functionalities and the interaction between N and F in the catalytic performance, keeping a close contact to the new experimental evidences. The synergy between modeling and experiments will bring us valuable information about how to tailor both catalytic systems to obtain the best performance.