全部 标题 作者
关键词 摘要

OALib Journal期刊
ISSN: 2333-9721
费用：99美元
投递稿件

查看量下载量

相关文章

更多...

H2在Na修饰Al7C团簇上物理吸附的理论研究
Theoretical Study of Physical Adsorption of H2 on Na-Decorated Al7C Cluster

DOI: 10.12677/APP.2021.115035, PP. 296-302

Keywords: 密度泛函理论(DFT)，Al7CNa团簇，H2分子吸附
Density Functional Theory (DFT), Al7CNa Cluster, H2 Adsorption

Full-Text   Cite this paper   Add to My Lib

Abstract:

在B3LPY∕6-31g(d, p)水平上计算了Al7C以及Na原子修饰Al7C团簇的结构并进行了自然键轨道和稳定性分析。最后计算了氢分子在Al7CNa团簇上的吸附，结果表明Na原子的引入能有效提高对H2分子的吸附作用。
The structures of Al7C and Na decorated Al7C are calculated by B3LYP/6-31g(d, p) and the natural bond orbitals and stability were analyzed. The adsorption structure of H2 molecule on Al7CNa cluster was calculated. The results showed that the adsorption of H2 molecules can be markedly strengthened by doping Na atom into Al7C cluster.

 References

[1]  Ma, L., Li, J. and Chen, H. (2020) Adsorption and Dissociation of H2 on Al4Sim (m =？2, 3, 4) Clusters. Environmental Progress & Sustainable Energy, 39, e13337.
https://doi.org/10.1002/ep.13337
[2]  Hamaed, A., Trudeau, M. and Antonellie, D.M. (2008) H2 Storage Materials (22 KJ/mol) Using Organometallic Ti Fragments as σ-H2 Binding Sites. Journal of the American Chemical Society, 130, 6992-6999.
https://doi.org/10.1021/ja710288g
[3]  Rodríguez-Quintana, R., Carbajal-Franco, G. and Rojas-Chávez, H. (2021) DFT Study of the H2 Molecules Adsorption on Pristine and Ni Doped Graphite Surfaces. Materials Letters, 293, Article ID: 129660.
https://doi.org/10.1016/j.matlet.2021.129660
[4]  Sun, Q., Jena, P., Wang, Q., et al. (2006) First-Principles Study of Hydrogen Storage on Li12C60. Journal of the American Chemical Society, 128, 9741-9745.
https://doi.org/10.1021/ja058330c
[5]  Liu, W., Zhao, Y.H., Li, Y., et al. (2009) Enhanced Hydrogen Storage on Li-Dispersed Carbon Nanotubes. The Journal of Physical Chemistry C, 113, 2028-2033.
https://doi.org/10.1021/jp8091418
[6]  祁鹏堂, 陈宏善. Li修饰的C24团簇的储氢性能[J]. 物理学报, 2015, 64(23): 355-361.
[7]  秦彦军, 陈宏善, 马占林, 杨慧慧, 李斐. H2在Li掺杂Al7C+上吸附的理论研究[J]. 原子与分子物理学报, 2014, 31(3): 414-418.
[8]  Becke, A.D. (1993) Density-Functional Thermochemistry. III. The Role of Exact Exchange. The Journal of Chemical Physics, 98, 5648-5652.
https://doi.org/10.1063/1.464913
[9]  Ashman, C. and Khanna, S.N. (2000) Al7CX (X = Li-Cs) Clusters: Stability and the Prospect for Cluster Materials. Physical Review B, 62, R16215.
https://doi.org/10.1103/PhysRevB.62.16956
[10]  Yang, H.H., Zhang, Y. and Chen, H.S. (2014) Dissociation of H2 on Carbon Doped Aluminum Cluster Al6C. The Journal of Chemical Physics, 141, Article ID: 064302.
https://doi.org/10.1063/1.4891860
[11]  Akilan, R., Vinnarasi, S., Mohanapriya, S., et al. (2020) Adsorption of H2 Molecules on B/N-Doped Defected Graphene Sheets—A DFT Study. Structural Chemistry, 31, 2413.
https://doi.org/10.1007/s11224-020-01578-w
[12]  Maatallah, M., Guo, M., Cherqaoui, D., et al. (2013) Aluminium Clusters for Molecular Hydrogen Storage and the Corresponding Alanes as Fuel Alternatives: A Structural and Energetic Analysis. International Journal of Hydrogen Energy, 38, 5758-5767.
https://doi.org/10.1016/j.ijhydene.2013.03.015
[13]  Arab, A. and Habibzadeh, M. (2015) Comparative Hydrogen Adsorption on the Pure Al and Mixed Al-Si Nano Clusters: A First Principle DFT Study. Computational and Theoretical Chemistry, 1068, 52-56.
https://doi.org/10.1016/j.comptc.2015.06.021
[14]  Ahlrichs, R. and Elliott, S.D. (1999) Clusters of Aluminium, a Density Functional Study. Physical Chemistry Chemical Physics, 1, 13-21.
https://doi.org/10.1039/a807713d
[15]  Pino, I., Kroes, G.J. and Hemert, M.C.V. (2010) Hydrogen Dissociation on Small Aluminum Clusters. The Journal of Chemical Physics, 133, Article ID: 184304.
https://doi.org/10.1063/1.3502493
[16]  Upton, T.H. (1986) Structural, Electronic, and Chemisorption Properties of Small Aluminum Clusters. Physical Review Letters, 56, 2168-2171.
https://doi.org/10.1103/PhysRevLett.56.2168
[17]  Ashman, C., Khanna, S.N. and Pederson, M.R. (2000) Reactivity of AlnC Clusters with Oxygen: Search for n New Magic Clusters. Chemical Physics Letters, 324, 137.
https://doi.org/10.1016/S0009-2614(00)00569-8
[18]  Frisch, M.J., Trucks, G.W., Schlegel, H.B., et al. (2004) Gaussian 03. Revision E.01. Gaussian Inc., Wallingford.
[19]  Zhao, J.J., Liu, B.C. and Zhai, H.J. (2002) Mass Spectrometric and First Principles Study of AlnC Clusters. Solid State Communications, 122, 543.
https://doi.org/10.1016/S0038-1098(02)00210-7

Full-Text

Contact Us

service@oalib.com

QQ:3279437679

WhatsApp +8615387084133