Many competing ceria (110) oxygen vacancy structures: From small to large supercells
نویسندگان
چکیده
منابع مشابه
Greatly facilitated oxygen vacancy formation in ceria nanocrystallites.
The formation of oxygen vacancies in nanoparticles Ce(n)O(2n) (n < or = 80), studied using density-functional calculations, is found to be greatly facilitated compared to extended surfaces, which explains the observed spectacular reactivity of nanostructured ceria.
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Using the DFT+U method, i.e., first principles density functional theory calculations with the inclusion of on-site Coulomb interaction, the effects of Pd doping on the O vacancy formation energy (E(vac)) in CeO(2) has been studied. We find that E(vac) is lowered from 3.0 eV in undoped ceria to 0.6 eV in the Pd-doped compound. Much of this decrease can be attributed to emerging Pd-induced gap s...
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متن کاملa study of small vacancy clusters in iron using many body potential
computer simulation techniques are employed to obtain binding energies of 2,3 and 4 vacancy clusters in a -iron using the finnis sinclair many body potential. the results are compared with earlier pair potential calculations. the many body potential is found to be quite successful in simulating vacancy clusters
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2012
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4723867