Speaker: Aleix Comas Vives (UAB, Barcelona, Spain)
Title: Active Heterogeneous Catalysts in CO2 Conversion Processes: Understanding them by means of First Principles Calculations
Abstract: The transformation of CO2 to more useful products is of paramount importance in our society. The talk will cover our recent works addressing the thermally promoted CO2 conversion. In particular, the understanding provided by first principles calculations in the CO2 hydrogenation to methanol when catalyzed by Cu nanoparticles supported on oxides (ZrO2 and Al2O3) and the role played by the metal/oxide interface in determining the selectivity of the reaction. The dry reforming of methane reaction, which converts CO2 and CH4 to syngas (CO/H2), will be also addressed when catalyzed by metal surfaces, metal nanoparticles supported on oxides and 2D metal carbides. It will be shown that by combining realistic catalytic models with DFT and microkinetic modelling is possible to provide hints about the active site in the dry reforming of methane (DRM) and the water gas-shift reaction (WGS), when catalyzed by Ni nanoparticles supported on gamma-Al2O3.
The Hylleraas seminars alternate between Oslo (Room V205) and Tromsø (Room C329), and are broadcasted by video conference to the other place.