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Title: Atomic scale study of surface orientations and energies of Ti 2O 3 crystals

Abstract

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 Ti 2O 3 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 Ti 2O 3 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 Ti 2O 3 nanocrystals. Finally, these observations provide insights for exploring the interfacial process involving Ti 2O 3 nanoparticles.

Authors:
ORCiD logo [1]; ORCiD logo [2];  [3];  [4]
  1. Southern Univ. of Science and Technology, Shenzhen (China). Dept. of Materials Science and Engineering
  2. Univ. of Electronic Science and Technology of China, Chengdu (China). School of Physical Electronics
  3. Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Science Lab.
  4. Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Energy and Environmental Directorate
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Southern Univ. of Science and Technology, Shenzhen (China); Univ. of Electronic Science and Technology of China, Chengdu (China)
Sponsoring Org.:
USDOE Office of Science (SC), Biological and Environmental Research (BER) (SC-23); Southern Univ. of Science and Technology (China); National Natural Science Foundation of China (NNSFC)
OSTI Identifier:
1430714
Alternate Identifier(s):
OSTI ID: 1406385
Report Number(s):
PNNL-SA-122134
Journal ID: ISSN 0003-6951; TRN: US1802756
Grant/Contract Number:  
AC05-76RL01830; Y01256127; 11474047
Resource Type:
Accepted Manuscript
Journal Name:
Applied Physics Letters
Additional Journal Information:
Journal Volume: 111; Journal Issue: 18; Journal ID: ISSN 0003-6951
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; materials; nanoparticles; metals; microscopy; crystallography; metallurgy; chemical analysis; transition metals; electron microscopy; materials analysis

Citation Formats

Gu, Meng, Wang, Zhiguo, Wang, Chongmin, and Zheng, Jianming. Atomic scale study of surface orientations and energies of Ti2O3 crystals. United States: N. p., 2017. Web. doi:10.1063/1.5004017.
Gu, Meng, Wang, Zhiguo, Wang, Chongmin, & Zheng, Jianming. Atomic scale study of surface orientations and energies of Ti2O3 crystals. United States. doi:10.1063/1.5004017.
Gu, Meng, Wang, Zhiguo, Wang, Chongmin, and Zheng, Jianming. Wed . "Atomic scale study of surface orientations and energies of Ti2O3 crystals". United States. doi:10.1063/1.5004017. https://www.osti.gov/servlets/purl/1430714.
@article{osti_1430714,
title = {Atomic scale study of surface orientations and energies of Ti2O3 crystals},
author = {Gu, Meng and Wang, Zhiguo and Wang, Chongmin and Zheng, Jianming},
abstractNote = {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.},
doi = {10.1063/1.5004017},
journal = {Applied Physics Letters},
number = 18,
volume = 111,
place = {United States},
year = {2017},
month = {11}
}

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