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5. Surface and interface effect on hydrogenationdehydrogenation of Mg-H system

Surface and interface effect on hydrogenationdehydrogenation of Mg-H system

来源 :2016年理论与高性能计算化学国际会议(International Conference on Theoretical | 被引量 : 0次 | 上传用户：zzslcg123

【摘 要】

：

　　Magnesium is a promising candidate for hydrogen storage materials.Here we find that low-index surfaces are not necessarily stable as Mg(100)is the most unst

【作 者】

：

Yu-Jun Zhao 

【机 构】

：

SouthChinaUniversityofTechnology,Guangzhou,510640China

【出 处】

：

2016年理论与高性能计算化学国际会议(International Conference on Theoretical

【发表日期】

：

2016年1期

【关键词】

：

Magnesium Hydrogen storage material First-principles calculation 

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论文部分内容阅读

　　Magnesium is a promising candidate for hydrogen storage materials.Here we find that low-index surfaces are not necessarily stable as Mg(100)is the most unstable surface in the series of Mg(10n)(n=0–9).A surface-energy predicting model based on the bond cutting is proposed to explain the relative surface stabilities.

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