Evolution Mechanism of Metallic Dioxide MO2 (M = Mn, Ti) from Nanorods to Bulk Crystal: First-Principles Research
Joint Authors
Zhao, Pengsen
Li, Guifa
Li, Bingtian
Zheng, Haizhong
Lu, Shiqiang
Peng, Ping
Source
Issue
Vol. 2018, Issue 2018 (31 Dec. 2018), pp.1-14, 14 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2018-04-04
Country of Publication
Egypt
No. of Pages
14
Main Subjects
Abstract EN
Using first-principle calculations, the surface energy, cohesive energy, and electronic properties of α-MnO2 and rutile TiO2 nanorods and microfacets were investigated and clarified to, in the first instance, determine the evolution mechanism.
The results show that the surface energies of α-MnO2 nanorods and microfacets conform to function 1.0401 Jm−2 + N × 0.608 Jm−2, while the surface energies of the rutile TiO2 nanorods and microfacets are governed by a 1.0102 × 1.1997 rule.
Their electronic properties, such as the Mulliken population and Mulliken charge, can only be normalized by their surface areas to attain a linear function.
Meanwhile, the surface energy of α-MnO2 with the nanostructure closely conforms to the function for normalized Mulliken population and Mulliken charge as f(x)=102.9×x+0.101 with an R2 value of 0.995.
Thus, our research into the evolution mechanism affecting the surface effect of nanometer materials will be useful for investigating the intrinsic mechanism of the nanometer effect and doping process of metallic dioxide catalysts.
American Psychological Association (APA)
Zhao, Pengsen& Li, Guifa& Li, Bingtian& Zheng, Haizhong& Lu, Shiqiang& Peng, Ping. 2018. Evolution Mechanism of Metallic Dioxide MO2 (M = Mn, Ti) from Nanorods to Bulk Crystal: First-Principles Research. Journal of Nanomaterials،Vol. 2018, no. 2018, pp.1-14.
https://search.emarefa.net/detail/BIM-1195340
Modern Language Association (MLA)
Zhao, Pengsen…[et al.]. Evolution Mechanism of Metallic Dioxide MO2 (M = Mn, Ti) from Nanorods to Bulk Crystal: First-Principles Research. Journal of Nanomaterials No. 2018 (2018), pp.1-14.
https://search.emarefa.net/detail/BIM-1195340
American Medical Association (AMA)
Zhao, Pengsen& Li, Guifa& Li, Bingtian& Zheng, Haizhong& Lu, Shiqiang& Peng, Ping. Evolution Mechanism of Metallic Dioxide MO2 (M = Mn, Ti) from Nanorods to Bulk Crystal: First-Principles Research. Journal of Nanomaterials. 2018. Vol. 2018, no. 2018, pp.1-14.
https://search.emarefa.net/detail/BIM-1195340
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1195340