caa a22 4500 606174028 CHVBK 20210128100736.0 cr unu---uuuuu 210128e20150301xx s 000 0 eng 10.1007/s11244-014-0353-x doi (NATIONALLICENCE)springer-10.1007/s11244-014-0353-x The Effect of Uranium Cations on the Redox Properties of CeO2 Within the Context of Hydrogen Production from Water [Elektronische Daten] [Jessica Scaranto, Hicham Idriss] The effect of U cations on the reduction of CeO2 is studied by modeling the Ce1−xUxO2 systems with density functional theory (DFT) at the GGA+U (U=5.0eV) level of theory. Oxygen-vacancy formation energies (EOvac) are influenced by substituting Ce4+ cations in CeO2 by U4+ cations. The pDOS analyses indicate charge transfer mechanism from the O2p and U5f orbitals to the Ce4f orbitals upon the creation of an oxygen vacancy resulting in the reduction of three Ce4+ cations (instead of two in the un-doped system) to three Ce3+ cations. A linear correlation between EOvac and U content has been found which may explain the initially observed experimental correlation between H2 production from water on this system. The increased hydrogen production from water using mixed charged elements (such as Ce and U in this work) may be rationally designed computationally. Springer Science+Business Media New York, 2014 Hydrogen production from water nationallicence CeO2 reduction nationallicence Ce1−xUxO2 solid solution nationallicence DFT-GGA+U nationallicence Density of states nationallicence Scaranto Jessica SABIC Corporate Research and Innovation Center (CRI), King Abdullah University of Science and Technology (KAUST), 23955, Thuwal, Saudi Arabia aut Idriss Hicham SABIC Corporate Research and Innovation Center (CRI), King Abdullah University of Science and Technology (KAUST), 23955, Thuwal, Saudi Arabia aut Topics in Catalysis Springer US; http://www.springer-ny.com 58/2-3(2015-03-01), 143-148 1022-5528 58:2-3<143 2015 58 11244 https://doi.org/10.1007/s11244-014-0353-x text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s11244-014-0353-x text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Scaranto Jessica SABIC Corporate Research and Innovation Center (CRI), King Abdullah University of Science and Technology (KAUST), 23955, Thuwal, Saudi Arabia aut NATIONALLICENCE 700 1- Idriss Hicham SABIC Corporate Research and Innovation Center (CRI), King Abdullah University of Science and Technology (KAUST), 23955, Thuwal, Saudi Arabia aut NATIONALLICENCE 773 0- Topics in Catalysis Springer US; http://www.springer-ny.com 58/2-3(2015-03-01), 143-148 1022-5528 58:2-3<143 2015 58 11244