Unravelling the enhanced reactivity of bulk CeO2 doped with gallium: A periodic DFT study |
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| Authors: | Paola Quaino Olga Syzgantseva Luca Siffert Frederik Tielens Christian Minot Monica Calatayud |
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| Institution: | 1. PRELINE, Fac. de Ingeniería Química, Universidad Nacional del Litoral, 3000-Santa Fe, Argentina;2. UPMC Université Paris 06, UMR 7616, Laboratoire de Chimie Théorique, F-75005 Paris, France;3. CNRS, UMR 7616, Laboratoire de Chimie Théorique, Casier 137, F-75005 Paris, France;4. UPMC Université Paris 06, UMR 7197, Laboratoire de Réactivité de Surface, Paris, France;5. CNRS, UMR 7197, Laboratoire de Réactivité de Surface, Casier 178, 4 Place Jussieu, F-75005 Paris, France;6. Institut Universitaire de France, France |
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| Abstract: | Doping CeO2 with gallium leads to promising materials with application in hydrogen purification processes for fuel cells. The bulk ceria–gallia is investigated by ab initio calculations. The outstanding reactivity is explained by important relaxations induced by gallium in the ceria host, having a strong impact in the electronic structure. As a result, the mixed oxide is found to be more reducible than the pure oxides in agreement with experimental data. It is thus possible to correlate structure and reactivity of the doped system on the molecular level, representing a step forward to the rational design of materials with selected properties. |
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