Density functional analysis of fluorite-structured (Ce, Zr)O2/CeO2 interfaces [Density functional analysis of fluorite-structured (Ce, Zr)O2/CeO2 interfaces: Implications for catalysis and energy applications]

Weck, Philippe F.; Juan, Pierre -Alexandre; Dingreville, Remi; Kim, Eunja

doi:10.1021/acs.jpcc.7b03902

Density functional analysis of fluorite-structured (Ce, Zr)O₂/CeO₂ interfaces [Density functional analysis of fluorite-structured (Ce, Zr)O₂/CeO₂ interfaces: Implications for catalysis and energy applications]

Journal Article · Wed Jun 21 00:00:00 EDT 2017 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.7b03902· OSTI ID:1372358

^[1]; Juan, Pierre -Alexandre ^[1]; Dingreville, Remi ^[1]; Kim, Eunja ^[2]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Univ. of Nevada, Las Vegas, NV (United States)

The structures and properties of Ce_1–xZr_xO₂ (x = 0–1) solid solutions, selected Ce_1–xZr_xO₂ surfaces, and Ce_1–xZr_xO₂/CeO₂ interfaces were computed within the framework of density functional theory corrected for strong electron correlation (DFT+U). The calculated Debye temperature increases steadily with Zr content in (Ce, Zr)O₂ phases, indicating a significant rise in microhardness from CeO₂ to ZrO₂, without appreciable loss in ductility as the interfacial stoichiometry changes. Surface energy calculations for the low-index CeO₂(111) and (110) surfaces show limited sensitivity to strong 4f-electron correlation. The fracture energy of Ce_1–xZr_xO₂(111)/CeO₂(111) increases markedly with Zr content, with a significant decrease in energy for thicker Ce_1–xZr_xO₂ films. These findings suggest the crucial role of Zr acting as a binder at the Ce_1–xZr_xO₂/CeO₂ interfaces, due to the more covalent character of Zr–O bonds compared to Ce–O. Finally, the impact of surface relaxation upon interface cracking was assessed and found to reach a maximum for Ce_0.25Zr_0.75O₂/CeO₂ interfaces.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE Office of Nuclear Energy (NE), Fuel Cycle Technologies (NE-5)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1372358

Report Number(s):: SAND2017-4331J; 652748

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 27 Vol. 121; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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