Speaker : Monica Tutuianu Abstract: Surface Reactions Modeling in Storage Catalytic Converters Storage catalytic converters based on barium compounds are a technology with promising potential for the abatement of nitric oxides (NOx) from lean-burning engine exhaust. Despite considerable research effort, mechanistic details of the storage and release processes are not completely understood. The nature of the active storage sites (barium oxide, barium hydroxide, barium carbonate, or other compounds) under realistic exhaust gas composition such as carbon dioxide (CO2) and water (H2O) remains an open question. In order to bring more light into these questions, quantum chemical calculations by means of density-functional theory (DFT) are used to investigate adsorption geometry and adsorption energy in dependence on adsorption site and surface coverage of four gas-phase species relevant in storage catalytic converters.