Catalytic selectivity of Transition Metal Functionalized 2-Dimensional Graphene

Energy production is expected to be one of the most significant challenges in the 21$^{st}$ century. Therefore it is important to develop and explore routes that reduce the dependence on fossil fuels and ensure energy security for future generations. We have performed DFT calculation of binding of small molecules on graphene sheets as mediated by chemisorbed transition metals (TM). The preliminary results show that molecules like N$_{2}$, CO and O$_{2}$ form stable bonds with the TM. In contrast, H$_{2}$O$_{2}$ decomposes and forms a stable TM-(OH)$_{2}$ complex. These two different behaviors may explain selectivity of some carbon based catalytic materials toward O$_{2}$. In either case the charge density is affected only locally and hence electronic transport properties are likely dominated by the underlying carbon structure. However, the results also support the notion that the use of the 6 -- 8 orders of magnitude more abundant 3$^{rd}$ row TM's in energy generation may form a viable alternative to expensive and comparatively rare transition elements such as platinum.