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, PDF,    国家自然科学基金支持
作者: 秦彦军*, 李 萍, 尹 伟, 万星星：新疆理工学院机电工程系，新疆 阿克苏；杨慧慧：西安航空学院理学院，陕西 西安
关键词: 密度泛函理论(DFT)；Al7CNa团簇；H2分子吸附；Density Functional Theory (DFT)； Al7CNa Cluster； H2 Adsorption
摘要: 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。
Abstract: 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.
文章引用：秦彦军, 李萍, 杨慧慧, 尹伟, 万星星. H2在Na修饰Al7C团簇上物理吸附的理论研究[J]. 应用物理, 2021, 11(5): 296-302. https://doi.org/10.12677/APP.2021.115035

参考文献

[1] 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. [Google Scholar] [CrossRef] [PubMed]
[2] 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. [Google Scholar] [CrossRef] 
[3] 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. [Google Scholar] [CrossRef] 
[4] 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. [Google Scholar] [CrossRef] 
[5] Ahlrichs, R. and Elliott, S.D. (1999) Clusters of Aluminium, a Density Functional Study. Physical Chemistry Chemical Physics, 1, 13-21. [Google Scholar] [CrossRef] 
[6] 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. [Google Scholar] [CrossRef] [PubMed]
[7] Upton, T.H. (1986) Structural, Electronic, and Chemisorption Properties of Small Aluminum Clusters. Physical Review Letters, 56, 2168-2171. [Google Scholar] [CrossRef] 
[8] 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. [Google Scholar] [CrossRef] 
[9] 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. [Google Scholar] [CrossRef] 
[10] 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. [Google Scholar] [CrossRef] 
[11] 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. [Google Scholar] [CrossRef] [PubMed]
[12] 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. [Google Scholar] [CrossRef] 
[13] 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. [Google Scholar] [CrossRef] [PubMed]
[14] 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. [Google Scholar] [CrossRef] 
[15] 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.
[16] 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.
[17] Becke, A.D. (1993) Density-Functional Thermochemistry. III. The Role of Exact Exchange. The Journal of Chemical Physics, 98, 5648-5652. [Google Scholar] [CrossRef] 
[18] Ashman, C. and Khanna, S.N. (2000) Al7CX (X = Li-Cs) Clusters: Stability and the Prospect for Cluster Materials. Physical Review B, 62, R16215. [Google Scholar] [CrossRef] 
[19] Frisch, M.J., Trucks, G.W., Schlegel, H.B., et al. (2004) Gaussian 03. Revision E.01. Gaussian Inc., Wallingford.

为你推荐