HPC applied to Methane dissociation and conversion and HCl interaction on CeO2 based catalyst

PABLO G. LUSTEMBERG; GANDUGLIA-PIROVANO, M. VERÓNICA

Zaragoza

Conferencia; RES Users Conference; 2019

This talk will show three examples of HPC applied to systems of catalytic interest. Recent results on ceria-supported Ni, Co and Cu model catalysts will be discussed, as examples of catalysts for methane dry reforming (DRM). The ability of ceria to stabilize oxidized species (Co2+, Ni2+) on the stoichiometric CeO2 surfaces, and metallic ones (Co0, Ni0) on the reduced CeO2-x support, is essential for catalytic activity for DRM. Methane dissociation occurs already at room temperature, whereas CO2 dissociation occurs at the oxygen vacancies formed at higher temperatures; the Co/ceria system is the most active with a barrier for methane dissociation becoming negligible with increasing temperature. Also, the Ni/CeO2 system is considered for the direct methanol synthesis from methane in the presence of water. Water plays a crucial role in the C-H bond breaking and the selectivity towards methanol formation. Finally, results of the interaction of HCl on CeO2 will be shown, where I will show the impossibility of Cl2 formation.