Enhancement of Hydrogen Sorption on Metal（Ni, Rh, Pd） Functionalized Carbon Nanotubes： a DFT Study

作     者：XIAO Lu CHU Wei SUN Wenjing XUE Ying JIANG Chengfa 

作者机构：School of Chemical Engineering Sichuan University Chengdu 610065 P. R. China China-America Cancer Research Institute Key Laboratory for Medical Molecular Diagnostics of Guangdong Province Guangdong Medical University Dongguan 523808 P. R. China 

出 版 物：《Chemical Research in Chinese Universities》 (高等学校化学研究（英文版）)

年 卷 期：2017年第33卷第3期

页      面：422-429页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070205[理学-凝聚态物理] 08[工学] 0817[工学-化学工程与技术] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 070301[理学-无机化学] 0702[理学-物理学] 

基　　金：Supported by the National Natural Science Foundation of China(No.201476145) and the National Basic Research Program of China(No. 2011CB201202) 

主　　题：Hydrogen sorption Carbon nanotube Metal doped Density functional theory 

摘      要：Hydrogen interacted with pristine single-walled carbon nanotubes（SWNTs） and single/dimer metal doped ones（M-CNTs） was investigated via density functional theory（DFT） simulations. The most stable configurations of Ni, Rh, Pd on SWNTs were identified. The interaction of H2 molecules with pristine SWNTs and M-CNTs was investigated. The results show that H2 molecules can be adsorbed on the pristine SWNTs via a weak physical interaction, which is much weaker than those of H2 molecules with M-CNTs by chemisorption. Each Ni, Rh and Pd doped SWNTs can respectively chemisorb three, two, or one H2 molecules and the H-H bond of H2 molecule is elongated. Furthermore, the H2 molecule could be dissociated owing to the presence of the Ni-Ni bond for Ni dimer doped SWNT, forming new Ni-H bonds. While such a dissociation could not be observed on RhJPd2-CNT samples. Density of state（DOS） results show that the s orbital of hydrogen can hybridize with the d orbital of metal atom, re- sulting in the stronger inteaction between H2 and M-CNTs, impying that the hydrogen storage capacity could be en- hanced in the presence of M-CNTs. The comparison of the interaction mechanism among different metals doped CNTs can screen out the most effective hydrogen-adsorption materials and the design of the related materials by computational approaches.