Computational Study of CO 2 Methanation on Ru/CeO 2 Model Surfaces: On the Impact of Ru Doping in CeO 2
The Sabatier reaction (CO 2 + H 2 → CH 4 + H 2 O) can contribute to renewable energy storage by converting green H 2 with waste CO 2 into CH 4 . Highly dispersed Ru on CeO 2 represents an active catalyst for the CO 2 methanation. Here, we investigated the support effect by considering a single atom of Ru and a small Ru cluster on CeO 2 (Ru 6 /CeO 2 ). The influence of doping CeO 2 with Ru was investigated as well (Ru 6 /RuCe x –1 O 2 x –1 ). Density functional theory was used to compute the reaction energy diagrams. A single Ru atom on CeO 2 can only break one of the C–O bonds in adsorbed CO 2... Mehr ...