Theoretical study of chemically modified graphene systems for activation of small molecules – running

Theoretical study of chemically modified graphene systems for activation of small molecules

Graphene is one of the most interesting and researched materials in the last few years. Due to its special chemical, electronic and mechanical properties it can be used in transistors, electrodes, optical modulators, catalysts etc. The group of the possible applications can be further expanded with the modification of the graphene system. In catalysis chemistry, the modified graphene is frequently used as a carrier of the active catalysts as well.1
The aim of the project is to investigate a modified graphene system, with Lewis acidic and basic centres anchored to the surface. Nowadays, Frustrated Lewis Pairs are in the centre of the interest in the field of selective activation of hydrogen and small molecules2. In FLPs, bulky sterical groups prevent the bonding of the Lewis acid and Lewis base, as a consequence, both reaction centres remain active and can be used to split for instance a hydrogen molecule3. Several examples of experimental and theoretical studies can be found in the literature for this type of reactions and in many cases they state that the distance between the acid and base centres has an important role in the reaction.4
In our research we examine the reactivity of a modified graphene surface with acidic and basic reaction centres, focusing on the correlation between the centre distance and the reactivity. Our main goal to investigate a graphene based surface as a catalyst for hydrogen activation. To understand and predict the properties of this type of systems, it is crucial to examine the atomic structure and the chemical properties of the modified graphene with computational methods and model systems. In this work periodic model systems will be used besides classical quantum chemical methods for the study of the above mentioned topic.

1: Gianaurelio Cuniberti and co. Adv. Mater. 2011, 23, 4471–4490; Takashi Kyotani and co. Chem. Mater. 2005, 17, 5187-5193
2: P. A. Chase, G. C. Welch, T. Jurca, and D. W. Stephan, Angew. Chem. Int. Ed. 46, 8050 (2007)
3:  G. C. Welch, J. D. Masuda, P. Wei and D. W. Stephan, Inorg. Chim. Acta 359, 3066 (2006)
4: Tibor Soós and co. Chem. Eur. J. 2012, 18, 574 – 585

Project owner:
Makkos Eszter (Szervetlen és Analitikai Kémia Tanszék)
Szervetlen és Analitikai Kémia Tanszék (VBK-IAACHEM)