A DFT study of arsine adsorption on palladium doped graphene: Effects of palladium cluster size
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- 作者：Manaschai Kunasetha ; manaschai@nanotec.or.th" class="auth_mail" title="E-mail the corresponding author ; Tanabat Mudchimob ; Supawadee Namuangruka ; Nawee Kungwanc ; Vinich Promarakd ; Siriporn Jungsuttiwongb ; siriporn.j@ubu.ac.th" class="auth_mail" title="E-mail the corresponding author
- 关键词：Arsine removal ; Pd cluster ; Defective graphene ; Adsorbent ; Cluster size ; Density functional theory
- 刊名：Applied Surface Science
- 出版年：2016
- 出版时间：30 March 2016
- 年：2016
- 卷：367
- 期：Complete
- 页码：552-558
- 全文大小：1895 K
文摘
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Pd atom and Pd clusters bind strongly onto the defective graphene surface.
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Larger size of Pd cluster adsorbs arsine and its hydrogenated products stronger.
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Order of adsorption strength on Pdn doped graphene: As > AsH > AsH2 > > AsH3.
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20">Charge migration characterizes the strong adsorption of AsH2, AsH, and As.
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25">Pd cluster doped graphene is thermodynamically preferable for arsine removal.