Reversible Hydrogen Storage by Planar Hypercoordinate Hydrogen Clusters

被引：0
作者：
Sarmah, Kangkan [1 ]
Guha, Ankur K. [1 ]
机构：
[1] Cotton Univ, Adv Comp Chem Ctr, Gauhati, India
来源：
JOURNAL OF COMPUTATIONAL CHEMISTRY | 2025年 / 46卷 / 07期
关键词：
hydrogen storage; hypercoordinate hydrogen; lithium decorated cluster; theoretical; ELECTRON LOCALIZATION; CAPACITY; ADSORPTION; EMISSIONS;
D O I：
10.1002/jcc.70077
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Lithium-decorated planar hypercoordinate hydrogen clusters have been investigated as hydrogen storage materials by density functional theory. The topological study shows the molecular interaction of the hydrogen with each cluster. The gravimetric densities were found to be 50.3 and 46.4 for the planar tetra-and pentacoordinate hydrogen clusters. Born-Oppenheimer molecular dynamics (BOMD) simulation study reveals the reversibility of the adsorbed hydrogens at different temperatures. Our study revealed that the Lithium-decorated planar hypercoordinate clusters are promising candidates for reversible hydrogen storage.
引用
收藏
页数：8
相关论文
共 50 条
  • [41] Reversible Hydrogen Storage by Planar Hypercoordinate Carbon Clusters
    Sarmah, Kangkan
    Purkayastha, Siddhartha K.
    Guha, Ankur K.
    [J]. ENERGY & FUELS, 2023, 37 (13) : 9598 - 9609
  • [42] Ultra-high reversible hydrogen storage capacity of the Li4B2 cluster: a quantum chemical study
    Sarmah, Kangkan
    Rohman, Shahnaz S.
    Purkayastha, Siddhartha K.
    Kalita, Amlan J.
    Guha, Ankur K.
    [J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2022, 24 (46) : 28577 - 28583
  • [43] CLASSIFICATION OF CHEMICAL-BONDS BASED ON TOPOLOGICAL ANALYSIS OF ELECTRON LOCALIZATION FUNCTIONS
    SILVI, B
    SAVIN, A
    [J]. NATURE, 1994, 371 (6499) : 683 - 686
  • [44] Insights into structural and electronic properties of (LiH)n (n=5-25) clusters: Density functional calculations
    Soomro, Irfan Ali
    Lakhan, Muhammad Nazim
    Hussain, Altaf
    Hanan, Abdul
    Bibi, Faiza
    Ahmed, Mukhtiar
    Huang, Shiping
    [J]. MATERIALS CHEMISTRY AND PHYSICS, 2023, 295
  • [45] First-principles study of hydrogen storage on Li12C60
    Sun, Qiang
    Jena, Puru
    Wang, Qian
    Marquez, Manuel
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2006, 128 (30) : 9741 - 9745
  • [46] High capacity reversible hydrogen storage in zirconium doped 2D-covalent triazine frameworks: Density Functional Theory investigations
    Vaidyanathan, Antara
    Wagh, Vaibhav
    Rout, Chandra Sekhar
    Chakraborty, Brahmananda
    [J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2021, 46 (27) : 14520 - 14531
  • [47] ACCURATE SPIN-DEPENDENT ELECTRON LIQUID CORRELATION ENERGIES FOR LOCAL SPIN-DENSITY CALCULATIONS - A CRITICAL ANALYSIS
    VOSKO, SH
    WILK, L
    NUSAIR, M
    [J]. CANADIAN JOURNAL OF PHYSICS, 1980, 58 (08) : 1200 - 1211
  • [48] Theoretical Study of Hydrogen Storage in Ca-Coated Fullerenes
    Wang, Qian
    Sun, Qiang
    Jena, Puru
    Kawazoe, Yoshiyuki
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2009, 5 (02) : 374 - 379
  • [49] The current status of hydrogen storage in metal-organic frameworks
    Zhao, Dan
    Yuan, Daqiang
    Zhou, Hong-Cai
    [J]. ENERGY & ENVIRONMENTAL SCIENCE, 2008, 1 (02) : 222 - 235
  • [50] Hydrogen storage in carbon nanostructures
    Züttel, A
    Sudan, P
    Mauron, P
    Kiyobayashi, T
    Emmenegger, C
    Schlapbach, L
    [J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2002, 27 (02) : 203 - 212
12345