![](/images/graphics-bg.png)
Density Functional Theory Investigation into the B and Ga Doped Clean and Water Covered γ-Alumina Surfaces
Joint Authors
Liu, Jianwen
Cheng, Lihong
Xu, Tianliang
Li, Wenkui
Chen, Zhiqin
Ai, Jianping
Zhou, Zehua
Source
Issue
Vol. 2017, Issue 2017 (31 Dec. 2017), pp.1-7, 7 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2017-04-26
Country of Publication
Egypt
No. of Pages
7
Main Subjects
Abstract EN
The structures and energies of the B and Ga incorporated γ-alumina surface as well as the adsorption of water are investigated using dispersion corrected density functional theory.
The results show that the substitution of surface Al atom by B atom is not so favored as Ga atom.
The substitution reaction prefers to occur at the tricoordinated A(4) sites.
However, the substitution reaction becomes less thermodynamically favored when more Al atoms are substituted by B and Ga atoms on the surface.
Moreover, the substitution of bulk Al atoms is not so favored as the Al atoms by B and Ga on the surface.
The γ-alumina surface is found to have stronger adsorption ability for water than the B and Ga incorporated surface.
The total adsorption energy increases as water coverage increases, while the stepwise adsorption energy decreases.
The studies show the coverage of water at 7.5 H2O/nm2 (five H2O molecules per unit cell) can fully cover the active sites and the further water molecule could only be physically adsorbed on the surface.
American Psychological Association (APA)
Cheng, Lihong& Xu, Tianliang& Li, Wenkui& Chen, Zhiqin& Ai, Jianping& Zhou, Zehua…[et al.]. 2017. Density Functional Theory Investigation into the B and Ga Doped Clean and Water Covered γ-Alumina Surfaces. Journal of Chemistry،Vol. 2017, no. 2017, pp.1-7.
https://search.emarefa.net/detail/BIM-1172150
Modern Language Association (MLA)
Cheng, Lihong…[et al.]. Density Functional Theory Investigation into the B and Ga Doped Clean and Water Covered γ-Alumina Surfaces. Journal of Chemistry No. 2017 (2017), pp.1-7.
https://search.emarefa.net/detail/BIM-1172150
American Medical Association (AMA)
Cheng, Lihong& Xu, Tianliang& Li, Wenkui& Chen, Zhiqin& Ai, Jianping& Zhou, Zehua…[et al.]. Density Functional Theory Investigation into the B and Ga Doped Clean and Water Covered γ-Alumina Surfaces. Journal of Chemistry. 2017. Vol. 2017, no. 2017, pp.1-7.
https://search.emarefa.net/detail/BIM-1172150
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1172150