Theoretical Study of Hydrogen Adsorption on Ru-Decorated (8,0) Single-Walled Carbon Nanotube

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• 作者：Valeria Verdinelli ; Estefan铆a Germ谩n ; Carla R. Luna ; Jorge M. Marchetti ; Mar铆a A. Volpe ; Alfredo Juan
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：December 4, 2014
• 年：2014
• 卷：118
• 期：48
• 页码：27672-27680
• 全文大小：482K
• ISSN：1932-7455

文摘

Hydrogen adsorption on Ru-decorated (8,0) zigzag single-walled carbon nanotube (SWCNT) was studied using density functional theory (DFT). Several decoration sites on the CNT surface were investigated before atomic or molecular hydrogen adsorption. The most stable location for a single Ru atom is above the hollow site, with an adsorption energy of E_ads(Ru) = 鈭?.133 eV. Ru decoration increases hydrogen adsorption energy nearly 46% compared to pristine CNT. When a hydrogen molecule is considered on Ru/SWCNT its adsorption is dissociative with an E_ads(H₂) = 鈭?.697 eV. The Ru-decorated SWCNT systems exhibit magnetic properties. Density of states (DOS) and overlap population density of states (OPDOS) were computed in order to study the evolution of the chemical bonding. C鈥揅 bonds interact with Ru and are weakened after adsorption. Strong Ru鈥揌 bonds are formed during hydrogen adsorption process at expenses of C鈥揜u bonds. The mains interactions include the Ru 5p_z and 4d_z² and C 2p_z bands.