To perform the in situ x-ray and Raman experiments, the first step is to develop customized instrumentation, capable of studying the 2DM formation process on the surface of LMCats. Both in situ experiments need several common features: gas mixing and analyzing systems, LMCat reactor, heating and cooling systems, etc.
To study the catalytic properties of LMCats and the formation of 2DMs, the availability of a chemically sensitive technique capable of detecting molecules and chemical bonds is of crucial importance. Among the spectroscopic techniques, Raman spectroscopy, that is used to observe vibrational and rotational modes of a system, has been used extensively for studying nanomaterials in general and graphene (on solid substrates) in particular. This technique can provide information about the chemical structure on the surface with a spatial resolution in the order of a few hundreds of nanometers.
Obtaining knowledge about the atomic structure of the growing 2DM flakes and of the LMCat surface during the 2DM growth is of critical importance. It is known that differences in surface tension of melt constituents can cause segregation and formation of surface phases that would have a radically different composition compared to the liquid bulk. The extent of atomic ordering on the molten phase, both perpendicular and parallel to the surface, is also an important, presently unknown factor. Growing 2DM flakes is expected to influence the underlying LMCat by dictating their order onto it.
While the experimental results concerning the surface structure of the LMCats and their chemical characteristics are important inputs for the theoretical calculations, the outcome of computer simulations is crucial for understanding the catalytic properties of LMCats, growth mechanisms of 2DMs, and the optimisation of the growth process. At each step, the insights obtained from the results of the computer simulations will be important to choose the subsequent set of experiments on the LMCat set-up.
