Temperature Dependence Discontinuity in the Stability of Manganese doped Ceria Nanocrystals

Wu, Longjia; Dholabhai, Pratik; Uberuaga, Blas P.; Castro, Ricardo H. R.

doi:10.1021/acs.cgd.6b01193

Title: Temperature Dependence Discontinuity in the Stability of Manganese doped Ceria Nanocrystals

Journal Article · Thu Jan 05 00:00:00 EST 2017 · Crystal Growth and Design

DOI:https://doi.org/10.1021/acs.cgd.6b01193· OSTI ID:1369181

Wu, Longjia ^[1]; Dholabhai, Pratik ^[2];

^[2];

^[1]

Univ. of California, Davis, CA (United States). Dept. of Materials Science & Engineering and NEAT ORU
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

CeO₂ has strong potential for chemical-looping water splitting. It has been shown that manganese doping decreases interface energies of CeO₂, allowing increased stability of high surface areas in this oxygen carrier oxide. The phenomenon is related to the segregation of Mn3+ at interfaces, which causes a measurable decrease in excess energy. Here in the present work, it is shown that, despite the stability of nanocrystals of manganese-doped CeO₂ with relation to undoped CeO₂, the effect is strongly dependent on the oxidation state of manganese, i.e., on the temperature. At temperatures below 800 °C, Mn is in the 3+ valence state, and coarsening is hindered by the reduced interface energetics, showing smaller crystal sizes with increasing Mn content. At temperatures above 800 °C, Mn is reduced to its 2+ valence state, and coarsening is enhanced with increasing Mn content. Atomistic simulations show the segregation of Mn to grain boundaries is relatively insensitive to the charge state of the dopant. However, point defect modeling finds that the reduced state causes a decrease in cation vacancy concentration and an increase in cation interstitials, reducing drag forces for grain boundary mobility and increasing growth rates.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC). Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1369181

Report Number(s):: LA-UR-16-23824

Journal Information:: Crystal Growth and Design, Vol. 17, Issue 2; ISSN 1528-7483

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 10 works

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Influence of Chemistry and Misfit Dislocation Structure on Dopant Segregation at Complex Oxide Heterointerfaces Dholabhai, Pratik P.; Martinez, Enrique; Uberuaga, Blas P. Advanced Theory and Simulations, Vol. 2, Issue 1 https://doi.org/10.1002/adts.201800095	journal	September 2018

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