利用GULP软件的蒙特卡罗模块对常温(T=300 K)下单壁碳纳米管(SWNT)管内物理吸附储氢进行了模拟.研究和讨论了5种半径的扶手椅管在T=300 K时的吸附等温线,给出了同一管径在不同压强下氢气分子在碳纳米管中分布变化的对比图,并对T=300 K,P=10 MPa时不同管径的碳纳米管储氢能力进行了对比.结果显示,常温下压强不大于10 MPa时单壁碳纳米管吸附氢气的质量储氢容量不超过1.8％,体积吸附量不超过22 kg·m-3,表明纯单壁碳纳米管具有一定的吸附氢气的能力,但其存储能力与美国能源部提出的研究目标尚有一定差距,还需通过改变碳纳米管的结构、特性等方法来改善其储氢特性.
参考文献
| [1] | 周亚平,冯奎,孙艳,周理.述评碳纳米管储氢研究[J].化学进展,2003(05):345-350. |
| [2] | Iijima S .Helical Microtubules of Graphite Carbon[J].Nature,1991,354:56-58. |
| [3] | A. C. Dillon;K. M. Jones;T. A. Bekkedahl;C. H. Kiang;D. S. Bethune;M. J. Heben .STORAGE OF HYDROGEN IN SINGLE-WALLED CARBON NANOTUBES[J].Nature,1997(6623):377-379. |
| [4] | Gale J D;Rohl A L .The General Utility Lattice Program (GULP)[J].Molecular Simulation,2003,29(05):291-341. |
| [5] | Gale J D .GULP:A Computer Program for the Symmetry-Adapted Simulation of Solids[J].Journal of the Chemical Society,Faraday Transactions,1997,93(04):629-637. |
| [6] | Chong Gu;Guang-Hua;Yang-Xin Yu .Simulation study of hydrogen storage in single walled carbon nanotubes[J].International journal of hydrogen energy,2001(7):691-696. |
| [7] | You Fa Yin;Tim Mays;Brian McEnaney .Molecular Simulations of Hydrogen Storage in Carbon Nanotube Arrays[J].Langmuir: The ACS Journal of Surfaces and Colloids,2000(26):10521-10527. |
| [8] | Williams KA.;Eklund PC. .Monte Carlo simulations of H-2 physisorption in finite-diameter carbon nanotube ropes[J].Chemical Physics Letters,2000(3-4):352-358. |
| [9] | J.Cheng;X.Yuan;L.zhao;D.Huang;M.Zhao;L.Dai;R.Ding .GCMC simulation of hydrogen physisorption on carbon nanotubes and nanotube arrays[J].Carbon: An International Journal Sponsored by the American Carbon Society,2004(10):2019-2024. |
| [10] | 汪志诚.热力学@统计物理[M].北京:高等教育出版社,2008:206-214. |
| [11] | Johnson J K;Zollweg J A;Gubbins K E .The Lennard-Jones (E)quation of State Revisited[J].Molecular Physics,1993,78(03):591-618. |
| [12] | 程锦荣,袁兴红.相互作用势对模拟计算单壁碳纳米管物理吸附储氢的影响[J].原子与分子物理学报,2005(02):289-298. |
| [13] | Frenkel D;Smit B.Understanding Molecular Simulation:from Algorithms to Applications[M].Salt Lake City:Academic press,2010:126-135. |
| [14] | Chang Liu;Yong Chen;Cheng-Zhang Wu .Hydrogen storage in carbon nanotubes revisited[J].Carbon: An International Journal Sponsored by the American Carbon Society,2010(2):452-455. |
| [15] | Jun Yang;Andrea Sudik;Christopher Wolverton .High capacity hydrogen storage materials: attributes for automotive applications and techniques for materials discovery[J].Chemical Society Reviews,2010(2):656-675. |
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