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Hydrogen Atom Adsorption on α-Al2O3(0001) Surface from First Principles

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Abstract:

First-principles calculation based on the density functional theory in the generalized gradient approximation was adopted to systematically investigate the α-Al2O3(0001) surface structure and the adsorption of H atom on the α-Al2O3(0001) surface. The calculations show that the O atop site is the energetically most favorable adsorption site at low coverage: at the H coverage of 1/6 ML (monolayer), the adsorption energy reaches up to7.61eV; in the regime of higher H coverages, the H atoms prefer to form atom cluster on the α-Al2O3(0001) surface, and the adsorption energy on the α-Al2O3(0001) with a pre-adsorbed H atom gets smaller, which illustrates that α-Al2O3 that can prevent the penetration of hydrogen. With the increase of H coverage, the dipole moment reduces, which leads to a large decrease in the work function.

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Periodical:

Advanced Materials Research (Volumes 399-401)

Pages:

2261-2265

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.399-401.2261

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Online since:

November 2011

Authors:

Jian Gong Hu, Yi Sheng Zhang, Li Chao Jia, Bin Zhu, Hong Guang Yang, Qin Zhan

Keywords:

Adsorption Energy, Charge Density Distribution, First-Principles Study, Surface Adsorption, α-Al2O3

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© 2012 Trans Tech Publications Ltd. All Rights Reserved

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