2016
DOI: 10.1016/j.susc.2016.01.028
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Stabilization of MgAl2O4 spinel surfaces via doping

Abstract: Surface structure of complex oxides plays a vital role in processes such as sintering, thin film growth, and catalysis, as well as being a critical factor determining the stability of nanoparticles. Here, we report atomistic calculations of the low-index stoichiometric magnesium aluminate spinel (MgAl2O4) surfaces, each with two different chemical terminations. High temperature annealing was used to explore the potential energy landscape and provide more stable surface structures. We find that the lowest energ… Show more

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Cited by 35 publications
(44 citation statements)
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“…Nonhomogeneity in segregation energies have also been reported for segregation at grain boundaries in nanocrystalline oxides, where the asymmetry and open structure of the boundary is responsible for the behavior . Nonetheless, at oxide surfaces, the nonhomogeneity in segregation energies is not predominant, as dopants generally tend to segregate at the surface layers as compared to the sub‐surface layers that are a few atomic layers deep within the material . In addition, there are only few distinctly probable segregation sites at oxide surfaces as compared to a multitude of dissimilar sites present at oxide heterointerfaces, specifically in the proximity of misfit dislocations.…”
Section: Discussionmentioning
confidence: 97%
See 1 more Smart Citation
“…Nonhomogeneity in segregation energies have also been reported for segregation at grain boundaries in nanocrystalline oxides, where the asymmetry and open structure of the boundary is responsible for the behavior . Nonetheless, at oxide surfaces, the nonhomogeneity in segregation energies is not predominant, as dopants generally tend to segregate at the surface layers as compared to the sub‐surface layers that are a few atomic layers deep within the material . In addition, there are only few distinctly probable segregation sites at oxide surfaces as compared to a multitude of dissimilar sites present at oxide heterointerfaces, specifically in the proximity of misfit dislocations.…”
Section: Discussionmentioning
confidence: 97%
“…The role of termination layer chemistry of STO, which was found to dictate the misfit dislocation structure, can also be assessed through such a fundamental approach. It is important to note that the strategy used in this work has been successfully used in the past to understand the relative trends in dopant segregation at surfaces and grain boundaries in oxides.…”
Section: Computational Methodologymentioning
confidence: 99%
“…Other efforts show that F surface doping provides improved cyclability 15 and that Co and Ti doping effectively prevents the Mn dissolution 12,16 in the LiMn 2 O 4 spinel. A recent computational study also shows that surface doping with Y, Gd, La, and Zr can influence the particle morphology of MnAl 2 O 4 spinel by selectively promoting surface facet stability 17 . In a recent study, Si, Ti, V, and Zr were considered as potential surface dopants to prevent transition metal dissolution in the high-voltage spinel LiNi 0.5 Mn 1.5 O 4 18 .…”
Section: Introductionmentioning
confidence: 96%
“…In a recent study, Si, Ti, V, and Zr were considered as potential surface dopants to prevent transition metal dissolution in the high-voltage spinel LiNi 0.5 Mn 1.5 O 4 18 . However, despite pioneering studies on surface doping using both experiments 13,14,16 and computations 17 , to the best of our knowledge, a broad investigation of surface dopant effect on oxygen evolution and surface protection has not yet been presented.…”
Section: Introductionmentioning
confidence: 99%
“…The surface structure and processes play a key role in many of the applications of the spinel and related materials [11]. Despite intensive studies on the spinel surface [12][13][14][15][16][17][18][19][20][21][22][23][24][25], the surface structures of MgAl 2 O 4 have been challenging for many years due to the crystallographic complexities and electrical insulating property of the material. A long-standing problem is about the energetic stability of spinel surfaces.…”
Section: Introductionmentioning
confidence: 99%