Mechanisms for adsorption, dissociation and diffusion of hydrogen in hydrogen permeation barrier of α-Al2O3: The role of crystal orientation

• Published in: International journal of hydrogen energy Vol. 39; no. 1; pp. 610 - 619
• Main Authors: Zhang, Guikai, Dou, Sanping, Lu, Yongjie, Shi, Yan, Lai, Xinchun, Wang, Xiaolin
• Format: Journal Article
• Language: English
• Published: Kidlington Elsevier 02.01.2014
• Subjects: 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; Hydrogen diffusion; Crystal orientation; Hydrogen; α-Al; Hydrogen adsorption; Hydrogen permeation barrier; O

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...