Mechanism for adsorption, dissociation and diffusion of hydrogen in hydrogen permeation barrier of α-Al2O3: A density functional theory study
作者： Guikai Zhang , Xiaolin Wang , Yifu Xiong , Yan Shi , Jiangfeng Song
DOI: 10.1016/J.IJHYDENE.2012.10.108
关键词:
摘要: … We found that the diffusion from the site A to the site B (A → TS1 → B) entails a energy barrier of … This gives a negative contribution and would lower the migration barriers for hydrogen …
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