(239i) CeO2-Supported Ni Catalysts For CO2 Methanation

Combined metal-metal oxide systems are important materials for numerous technological applications such as microelectronics, photovoltaics, gas sensors and in particular in oxide- supported metal catalysts [1]. Deposition of small metal particles on metal oxides such as Al₂O₃, CeO₂ and TiO₂ has led to enhanced catalytic activity, for example, for the water gas shift reaction or CO oxidation [2,3]. Metal oxide supported materials are also promising catalysts for hydrocarbon production from CO₂, a reaction process interesting for alternative energy production since it provides high energy density fuel from CO₂ which is omnipresent in our environment. In fact, CeO₂-supported Ni particles have proven to be promising materials for the activation of methanation of CO2 [4].

Here, density functional theory within the Gaussian and plane waves (GPW) implemented in the Quickstep [5] module of the CP2K [6] program package has been used for the simulation of Ni cluster formation on CeO₂(111) surfaces. Stabilization of Ni particles has been observed with increasing cluster size up to ten atoms. It has been found that O diffusion from the subsurface layer of CeO₂(111) to the surface layer is facilitated in the presence of Ni particles on the surface. Furthermore, the adsorption and dissociation of CO₂ has been investigated on clean CeO₂(111), on non-supported Ni clusters in the gas phase and on the Ni/CeO₂(111) system. This study gives fundamental insight into the metal-metal oxide interactions and its function for CO₂ catalysis.

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