Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 15, Issue 41, Pages 18290-18299Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3cp53110d
Keywords
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Funding
- Major National Science and Technology Projects of China [2012ZX04007-021-04]
- Key Projects in the Science & Technology Pillar Program of China [2011BAE33B01]
- Natural Science Foundation of Shandong Province [ZR2011BZ002]
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The investigation of the metal oxide/inorganic ion interface at the atomic level represents a fundamental issue for the understanding of chemical and physical processes involved in several fields such as catalysis, adsorption, directed synthesis and the mechanistic study of crystal growth. In this paper, a combined hydrothermal synthesis and computational approach based on DFT theory is adopted to investigate the effects of sulfate ions on the final morphology of gamma-AlOOH. The quantum mechanical calculations reveal that the sulfate ions interact with gamma-AlOOH facets through surface hydroxyls and act as a morphology-directing agent. The adsorption type and chemical bonds between the sulfate ion and gamma-AlOOH are discussed. The formation of nanosheets and nanorods of gamma-AlOOH is controlled by thermodynamic factors. Moreover, the HR-TEM images reveal the growth directions and exposed planes of boehmite, indicating an oriented-aggregation process which is consistent with the DFT calculations. Overall, all the morphologies of boehmite suggested by the calculations are confirmed by experimental results.
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