Please use this identifier to cite or link to this item:
First-Principles Molecular Dynamics Studies of the Mechanisms and Characteristics of Hydrogen Storage in Carbon Nanomaterials
|關鍵字:||First-Principles;第一原理;Carbon Nanomaterials;Hydrogen Storage.;奈米碳材;儲氫||出版社:||精密工程學系所||引用:|| http://www.moeaboe.gov.tw/  M. Hodak and L. A. Girifalco, "Quasi-one-dimensional system of molecules inside carbon nanotubes: Exact solution for the lattice gas model and its application to fullerene-filled nanotubes," Physical Review B, vol. 64, pp. 035407, 2001.  C. Liu, et al., " Hydrogen Storage in Single-Walled Carbon Nanotubes at Room Temperature," Science, vol. 286, pp. 1127, 1999.  A. Goldberg and I. Yarovsky, " Density functional theory study of hydrogen adsorption on Al12 cages," Physical Review B, vol. 75, pp. 195403, 2007.  E. Durgun, et al., "Hydrogen storage capacity of Ti-doped boron-nitride and B/Be-substituted carbon nanotubes," Physical Review B, vol. 76, pp. 073413, 2007.  H. Xiao, et al., "First-principles study of Pd-decorated carbon nanotube for hydrogen storage," Chemical Physics Letters, vol. 483, pp. 111, 2009.  H. S. Cheng, et al., "Hydrogen spillover in the context of hydrogen storage using solid-state materials," Energy & Environmental Science, vol. 1, pp. 338, 2008.  M. Yoon, et al., "Charged fullerenes as high-capacity hydrogen storage media," Nano Letters, vol. 7, pp. 2578, 2007.  I. Swart, et al., " H2 Adsorption on 3d Transition Metal Clusters: A Combined Infrared Spectroscopy and Density Functional Study," The Journal of Physical Chemistry A, vol. 112, pp. 1139, 2008.  J. F. Espinal, et al., "Mechanisms for methane and ethane formation in the reaction of hydrogen with carbonaceous materials," Carbon, vol. 43, pp. 1820, 2005.  Y. H. Kim, et al., "Nondissociative adsorption of H2 molecules in light-element-doped fullerenes," Physical Review Letters, vol. 96, pp. 016102, 2006.  M. Yoon, et al., "Calcium as the superior coating metal in functionalization of carbon fullerenes for high-capacity hydrogen storage," Physical Review Letters, vol. 100, pp. 206806, 2008.  K. R. Chandrakumar and S. K. Ghosh, "Alkali-metal-induced enhancement of hydrogen adsorption in C60 fullerene: an ab Initio study," Nano Letters, vol. 8, pp. 13, 2008.  W. H. Shin, et al., "Ni-dispersed fullerenes: Hydrogen storage and desorption properties," Applied Physics Letters, vol. 88, pp. 053111, 2006.  H. Lee, et al., "Ab initio study of beryllium-decorated fullerenes for hydrogen storage," Journal of Applied Physics, vol. 107, pp. 084304, 2010.  Y. X. Ren, et al., "State of hydrogen molecules confined in C-60 fullerene and carbon nanocapsule structures," Carbon, vol. 44, pp. 397, 2006.  O. V. Pupysheva, et al., "Fullerene nanocage capacity for hydrogen storage," Nano Letters, vol. 8, pp. 767, 2008.  M. Y. Ni, et al., "Hydrogen storage in Li-doped charged single-walled carbon nanotubes," International Journal of Hydrogen Energy, vol. 35, pp. 3546, 2010.  X. Y. Liu, et al., "First-principle study of interaction of molecular hydrogen with BC3 composite single-walled nanotube," European Physical Journal D, vol. 56, pp. 341, 2010.  H. Lee, et al., "Calcium-decorated carbon nanotubes for high-capacity hydrogen storage: First-principles calculations," Physical Review B, vol. 80, pp. 115412, 2009.  S. A. Shevlin and Z. X. Guo, "High-Capacity Room-Temperature Hydrogen Storage in Carbon Nanotubes via Defect-Modulated Titanium Doping," Journal of Physical Chemistry C, vol. 112, pp. 17456, 2008.  W. Liu, et al., "Enhanced Hydrogen Storage on Li-Dispersed Carbon Nanotubes," Journal of Physical Chemistry C, vol. 113, pp. 2028, 2009.  M. Jung, et al., "Growth of carbon nanotubes by chemical vapor deposition," Diamond and Related Materials, vol. 10, pp. 1235, 2001.  S. C. Lim, et al., "Field-emission properties of vertically aligned carbon-nanotube array dependent on gas exposures and growth conditions," Journal of Vacuum Science & Technology A, vol. 19, pp. 1786, 2001.  J. Yu, et al., "Field emission from patterned carbon nanotube emitters produced by microwave plasma chemical vapor deposition," Diamond and Related Materials, vol. 10, pp. 2157, 2001.  S. Iijima, et al., "Helical microtubules of graphitic carbon," Nature, vol. 354, pp. 56, 1991.  A. C. Dillon, et al., "Storage of hydrogen in single-walled carbon nanotubes," Nature, vol. 386, pp. 377, 1997.  A. Chambers, et al., "Hydrogen Storage in Graphite Nanofibers," The Journal of Physical Chemistry B, vol. 102, pp. 4253, 1998.  Y. Ye, et al., "Hydrogen adsorption and cohesive energy of single-walled carbon nanotubes," Applied Physics Letters, vol. 74, pp. 2307, 1999.  P. Chen, et al., "High H2 Uptake by Alkali-Doped Carbon Nanotubes Under Ambient Pressure and Moderate Temperatures," Science, vol. 285, pp. 91, 1999.  http://www.energy.gov/  G. Mpourmpakis, et al., "SiC nanotubes: A novel material for hydrogen storage," Nano Letters, vol. 6, pp. 1581, 2006.  J. H. Lan, et al., "Silicon nanotube as a promising candidate for hydrogen storage: From the first principle calculations to grand canonical Monte Carlo simulations," Journal of Physical Chemistry C, vol. 112, pp. 5598, 2008.  H. W. Kroto, et al., "C60: Buckminsterfullerene," Nature, vol. 318, pp. 162, 1985.  W. Krätschmer, et al., "solid C60: a new form of carbon," Nature, vol. 347, pp. 354, 1990.  Y. F. Zhao, et al., "Hydrogen storage in novel organometallic buckyballs," Physical Review Letters, vol. 94, pp. 155504, 2005.  K. Beardmore, et al., "The interaction of hydrogen with C60 fullerenes," J Phys Condens Matter, vol. 6, pp. 7351, 1994.  P. Hohenberg, "Inhomogeneous Electron Gas," Physical Review, vol. 136, pp. 864, 1964.  W. Kohn and L. J. Sham, "Self-Consistent Equations Including Exchange and Correlation Effects," Physical Review, vol. 140, pp. 1133, 1965.  T. Arias, et al., "Ab initio molecular dynamics: Analytically continued energy functionals and insights into iterative solutions," Physics Review Letters, vol. 69, pp. 1077, 1992.  D. Alfe, "Ab initio molecular dynamics, a simple algorithm for charge extrapolation," Computer Physics Communications, vol. 118, pp. 31, 1999.  M. C. Payne, et al., "Iterative Minimization Techniques for Ab Initio Total Energy Calculations: Molecular Dynamics and Conjugate Gradients," Reviews of Modern Physics, vol. 64, pp. 1045, 1992.  T. Yildirim and S. Ciraci, "Titanium-Decorated Carbon Nanotubes as a Potential High-Capacity Hydrogen Storage Medium," Physics Review Letters, vol. 94, pp. 175501, 2005.  E. Durgun, et al., "Transition-Metal-Ethylene Complexes as High-Capacity Hydrogen-Storage Media," Physics Review Letters, vol. 97, pp. 226102, 2006.  P. O. Krasnov, et al., " Clustering of Sc on SWNT and Reduction of Hydrogen Uptake: Ab-Initio All-Electron Calculations," The Journal of Physical Chemistry C, vol. 111, pp. 15863, 2007.||摘要:||
本文利用第一原理分子動力學研究奈米碳材儲氫機制與特性，研究內容主要分為甲基自由基對奈米碳管儲氫之影響與富勒稀膠囊儲氫二大類，由結構差異、參數設定、溫度調節、電子密度、過渡態搜尋等輔助方法進行模擬研究。奈米碳管儲氫研究中，結果顯示在甲基自由基的影響下，奈米碳管對氫氣的吸附能由1.94 eV下降至0.54 eV，由五種催化劑(鉑、鈣、鈀、鈧及鈦)的模擬中，均會因甲基自由基而降低吸附能，利用電子密度分佈亦可得知催化劑與氫氣之間的電子，因甲基自由基存在而重新分配，造成吸附能力降低，而奈米碳管使用催化劑鉑的儲氫量亦由3.35 wt%降至1.36 wt%。富勒烯儲氫模型計算之結果，與文獻中結果趨勢相同，並明確定義四種不同富勒烯(碳60、碳70、碳80及碳100)之儲氫能力，此外使用分子動力學模擬表明，提升溫度能有效降低過渡態之能障，提升富勒烯儲氫之能力，而富勒烯膠囊儲氫能量最高可達7.5 wt%，此方法可提供未來儲氫設計上一個新穎的研究方向。
In this paper, we use first-principles molecular dynamics studies of the mechanisms and characteristics of hydrogen storage in carbon nanomaterials. This research is divided into two categories: the effect of methyl radical on hydrogen storage of carbon nanotube and fullerene cage hydrogen storage. The simulate study include: structural differences, parameter setting, temperature regulation, electron density, and transition state. For calculations on hydrogen molecule adsorption on carbon nanotubes, the results indicate when a methyl radical in the space, that absorption energy of H2 on carbon nanotubes is decreased from 1.51eV to 0.49eV. We also comparison of the platinum catalyst and the four kinds of transition metal used as catalyst (such as: Ca, Pd, Sc, Ti) on the carbon nanotubes. The adsorption decreases significantly with the existence methyl radical. The electronic density shows that when the methyl radicals near the vicinity of hydrogen molecules, the hydrogen molecules and the catalyst for the charge density will be redistribution. Part of the electron transfer from the catalyst to the methyl radicals. This phenomenon will cause the catalysts to decrease influence of hydrogen molecule. The adsorption decreases significantly with the existence methyl radical. The hydrogen storage capacity also decreased from 3.35 wt% to 1.36 wt%. For calculation results on fullerene cage hydrogen storage, good agreement the computed existing data obtained from literature indicates that are presented in this paper is theoretically sound and practically applicable for the analysis of fullerene cage hydrogen storage systems. We clear and definite define the hydrogen storage capacity of four different fullerenes (such as: C60, C70, C80, C100). In addition, the molecular dynamics simulation results indicate. Fullerene elevated temperatures can reduce the transition state barrier high and the enhanced hydrogen storage capacity. Our calculations revealed that the most hydrogen storage capacity is 7.5 wt%. The results of these studies can provide new research directions for design of future hydrogen storage.
|Appears in Collections:||精密工程研究所|
Show full item record
TAIR Related Article
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.