Adsorption and dissociation of H2 on PuO2 (110) surface: A density functional theory study
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- 作者：H.L. Yu yuhuilong2002@126.com" class="auth_mail" title="E-mail the corresponding author ; G. Li ; H.B. Li ; R.Z. Qiu ; H. Huang ; D.Q. Meng
- 关键词：PuO2 (110) surface ; H2 ; DFT ; cNEB
- 刊名：Journal of Alloys and Compounds
- 出版年：2016
- 出版时间：5 January 2016
- 年：2016
- 卷：654
- 期：Complete
- 页码：567-573
- 全文大小：2797 K
文摘
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The H2 molecule adsorption on PuO2 (110) surface was investigated by GGA + U.
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H2 molecules are weakly adsorbed on PuO2 (110) surface.
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H atoms are strongly bonded at the top of O atom sites.
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The dissociation of H2 on PuO2 (110) surface can occur even below room temperature.