Adsorption at surfaces and in zeolites

Sohds are exposed to the environment via their surfaces. Adsorption and reactions at the surface of various materials used in technology and everyday life are responsible for many important desired and undesired phenomena, including coating, passivation, corrosion, and heterogeneous catalysis. Surface interactions also offer a way to create novel advanced materials with tailored structural, electronic, magnetic and chemical properties. High-level quantum chemistry methods, together with the rich arsenal of experimental surface science techniques 

Very often atoms of heavy elements, such as 4d and 5d metals, form a part of these surface systems, either as adsorbate or substrate. In many cases, an accurate description of the electronic structure and chemical features should take relativistic effects into account. Several relativistic DF studies performed in our group, outlined in the following, comprise supported heavy metal species on ionic metal oxides MgO and AI2O3 as weU as in zeolite cavities metal and gas phase molecules interactions with metal surfaces will also briefly be addressed. For details we refer the reader to the original publications cited below and recent review articles devoted to supported metal particles on metal oxides and in zeolites [250,251]. 

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