Mechanisms for adsorption, dissociation and diffusion of hydrogen in hydrogen permeation barrier of α-Al2O3: The role of crystal orientation
The mechanisms of adsorption of hydrogen on alpha -Al2O3(1-102) surface and of its diffusion in bulk are investigated, using first principles thermodynamics and kinetics, and compared with similar results obtained for the diffusion of hydrogen on alpha -Al2O3(0001) surface. Because of the different...
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| Published in | International journal of hydrogen energy Vol. 39; no. 1; pp. 610 - 619 |
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| Main Authors | , , , , , |
| Format | Journal Article |
| Language | English |
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Elsevier
02.01.2014
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| Abstract | The mechanisms of adsorption of hydrogen on alpha -Al2O3(1-102) surface and of its diffusion in bulk are investigated, using first principles thermodynamics and kinetics, and compared with similar results obtained for the diffusion of hydrogen on alpha -Al2O3(0001) surface. Because of the different oxygen environments on both surfaces, the H binding energies on the (1-102) surface are 0.3-1.2 eV smaller than in the (0001) surface. The H2 binding energies on (1-102) and (0001) surfaces are resembled. We have identified four main mechanisms, leading to dissociation of H2, H migration on the surface, H diffusion into and inside the bulk. Equilibrium constant and activation barrier show that H2 dissociation is the most favorable process and significant diffusion of H into the bulk can occur more readily from the (1-102) surface compared to the (0001) surface. Based on the hydrogen interaction with alpha -Al2O3(1-102) surface, a mechanism of alpha -Al2O3 suppressing H-permeation is identified. |
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| AbstractList | The mechanisms of adsorption of hydrogen on alpha -Al2O3(1-102) surface and of its diffusion in bulk are investigated, using first principles thermodynamics and kinetics, and compared with similar results obtained for the diffusion of hydrogen on alpha -Al2O3(0001) surface. Because of the different oxygen environments on both surfaces, the H binding energies on the (1-102) surface are 0.3-1.2 eV smaller than in the (0001) surface. The H2 binding energies on (1-102) and (0001) surfaces are resembled. We have identified four main mechanisms, leading to dissociation of H2, H migration on the surface, H diffusion into and inside the bulk. Equilibrium constant and activation barrier show that H2 dissociation is the most favorable process and significant diffusion of H into the bulk can occur more readily from the (1-102) surface compared to the (0001) surface. Based on the hydrogen interaction with alpha -Al2O3(1-102) surface, a mechanism of alpha -Al2O3 suppressing H-permeation is identified. |
| Author | Lai, Xinchun Lu, Yongjie Dou, Sanping Shi, Yan Wang, Xiaolin Zhang, Guikai |
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| SubjectTerms | Adsorption Alternative fuels. Production and utilization Applied sciences Barriers Binding energy Diffusion Diffusion barriers Energy Exact sciences and technology Fuels Hydrogen Hydrogen-based energy Migration Surface chemistry |
| Title | Mechanisms for adsorption, dissociation and diffusion of hydrogen in hydrogen permeation barrier of α-Al2O3: The role of crystal orientation |
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