Atomic scale study of surface orientations and energies of Ti2O3 crystals

Gu, Meng; Wang, Zhiguo; Wang, Chongmin; Zheng, Jianming

doi:10.1063/1.5004017

Title: Atomic scale study of surface orientations and energies of Ti₂O₃ crystals

Journal Article · Wed Nov 01 00:00:00 EDT 2017 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.5004017· OSTI ID:1430714

^[1];

^[2]; Wang, Chongmin ^[3]; Zheng, Jianming ^[4]

Southern Univ. of Science and Technology, Shenzhen (China). Dept. of Materials Science and Engineering
Univ. of Electronic Science and Technology of China, Chengdu (China). School of Physical Electronics
Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Science Lab.
Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Energy and Environmental Directorate

For nanostructured particles, the faceting planes and their terminating chemical species are two critical factors that govern their chemical behavior. In this paper, the surface atomistic structure and termination of Ti₂O₃ crystals were analyzed using atomic-scale aberration-corrected scanning transmission electron microscopy (STEM) combined with density functional theory (DFT) calculations. STEM imaging reveals that the Ti₂O₃ crystals are most often faceted along (001), (012), (-114), and (1–20) planes. The DFT calculation indicates that the (012) surface with TiO-termination has the lowest cleavage energy and correspondingly the lowest surface energy, indicating that (012) will be the most stable and prevalent surfaces in Ti₂O₃ nanocrystals. Finally, these observations provide insights for exploring the interfacial process involving Ti₂O₃ nanoparticles.

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Research Organization:: Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Southern University of Science and Technology (SUSTech), Shenzhen (China); Univ. of Electronic Science and Technology of China, Chengdu (China)

Sponsoring Organization:: USDOE Office of Science (SC), Biological and Environmental Research (BER); Southern Univ. of Science and Technology (China); National Natural Science Foundation of China (NSFC)

Grant/Contract Number:: AC05-76RL01830; Y01256127; 11474047

OSTI ID:: 1430714

Alternate ID(s):: OSTI ID: 1406385

Report Number(s):: PNNL-SA-122134; TRN: US1802756

Journal Information:: Applied Physics Letters, Vol. 111, Issue 18; ISSN 0003-6951

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 3 works

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References (15)

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Title: Atomic scale study of surface orientations and energies of Ti2O3 crystals

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Title: Atomic scale study of surface orientations and energies of Ti₂O₃ crystals