caa a22 4500 463228537 CHVBK 20180405153234.0 cr unu---uuuuu 170326e20070901xx s 000 0 eng 10.1007/s10853-006-1486-5 doi (NATIONALLICENCE)springer-10.1007/s10853-006-1486-5 RETRACTED ARTICLE: Determination of dopant of ceria system by density functional theory [Elektronische Daten] [K. Muthukkumaran, Roshan Bokalawela, Tom Mathews, S. Selladurai] Oxides with the cubic fluorite structure, e.g., ceria (CeO2), are known to be good solid electrolytes when they are doped with cations of lower valence than the host cations. The high ionic conductivity of doped ceria makes it an attractive electrolyte for solid oxide fuel cells, whose prospects as an environmentally friendly power source are very promising. In these electrolytes, the current is carried by oxygen ions that are transported by oxygen vacancies, present to compensate for the lower charge of the dopant cations. Ionic conductivity in ceria is closely related to oxygen-vacancy formation and migration properties. A clear physical picture of the connection between the choice of a dopant and the improvement of ionic conductivity in ceria is still lacking. Here we present quantum-mechanical first-principles study of the influence of different trivalent impurities on these properties. Our results reveal a remarkable correspondence between vacancy properties at the atomic level and the macroscopic ionic conductivity. The key parameters comprise migration barriers for bulk diffusion and vacancy-dopant interactions, represented by association (binding) energies of vacancy-dopant clusters. The interactions can be divided into repulsive elastic and attractive electronic parts. In the optimal electrolyte, these parts should balance. This finding offers a simple and clear way to narrow the search for superior dopants and combinations of dopants. The ideal dopant should have an effective atomic number between 61 (Pm) and 62 (Sm), and we elaborate that combinations of Nd/Sm and Pr/Gd show enhanced ionic conductivity, as compared with that for each element separately. Springer Science+Business Media New York, 2007 Muthukkumaran K. Department of Physics, Anna University, 600025, Chennai, Tamil Nadu, India aut Bokalawela Roshan Homer L. Dodge Department of Physics and Astronomy, The University of Oklahoma, Norman, USA aut Mathews Tom Surface science Section, Materials Science Division, IGCAR, 603102, Kalpakkam, India aut Selladurai S. Department of Physics, Anna University, 600025, Chennai, Tamil Nadu, India aut Journal of Materials Science Springer US; http://www.springer-ny.com 42/17(2007-09-01), 7461-7466 0022-2461 42:17<7461 2007 42 10853 https://doi.org/10.1007/s10853-006-1486-5 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10853-006-1486-5 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Muthukkumaran K. Department of Physics, Anna University, 600025, Chennai, Tamil Nadu, India aut NATIONALLICENCE 700 1- Bokalawela Roshan Homer L. Dodge Department of Physics and Astronomy, The University of Oklahoma, Norman, USA aut NATIONALLICENCE 700 1- Mathews Tom Surface science Section, Materials Science Division, IGCAR, 603102, Kalpakkam, India aut NATIONALLICENCE 700 1- Selladurai S. Department of Physics, Anna University, 600025, Chennai, Tamil Nadu, India aut NATIONALLICENCE 773 0- Journal of Materials Science Springer US; http://www.springer-ny.com 42/17(2007-09-01), 7461-7466 0022-2461 42:17<7461 2007 42 10853 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer