Hassan, I., Alezzi, S. (2021). Computational Study of the Effect of Adsorbed Lithium on Solid State Hydrogen Storage Capacity of Pristine and Boron Doped Graphene. Journal of University of Babylon, 15(4), 19-41. doi: 10.32894/kujss.2021.167516
Isaa Zain Alabden Hassan; Sufian mohammed mohammed Alezzi. "Computational Study of the Effect of Adsorbed Lithium on Solid State Hydrogen Storage Capacity of Pristine and Boron Doped Graphene". Journal of University of Babylon, 15, 4, 2021, 19-41. doi: 10.32894/kujss.2021.167516
Hassan, I., Alezzi, S. (2021). 'Computational Study of the Effect of Adsorbed Lithium on Solid State Hydrogen Storage Capacity of Pristine and Boron Doped Graphene', Journal of University of Babylon, 15(4), pp. 19-41. doi: 10.32894/kujss.2021.167516
Hassan, I., Alezzi, S. Computational Study of the Effect of Adsorbed Lithium on Solid State Hydrogen Storage Capacity of Pristine and Boron Doped Graphene. Journal of University of Babylon, 2021; 15(4): 19-41. doi: 10.32894/kujss.2021.167516

Computational Study of the Effect of Adsorbed Lithium on Solid State Hydrogen Storage Capacity of Pristine and Boron Doped Graphene

Kirkuk University Journal-Scientific Studies
Article 2, Volume 15, Issue 4, Autumn 2020, Page 19-41  XML PDF (1789 K)
Document Type: Research Paper
DOI: 10.32894/kujss.2021.167516
Authors
Isaa Zain Alabden Hassan; Sufian mohammed mohammed Alezzi
Department of Physics, College of Education for Pure Sciences, University of Kirkuk, Kirkuk, Iraq
Abstract
Hydrogen is considered one of the most promising source of clean and renewable energy as an alternative for environment polluting fossil fuel resources. The safe and reasonable volumetric density storage represent the main problem facing the hydrogen technology. Most of the research nowadays are focusing on development of new technologies for solid state storage of hydrogen. At the present study, The adsorption of hydrogen molecule (H2) has been studied on the supercell (3 x 3 x 1) of pure graphene and doped graphene  with boron atom and adsorbed with lithium atom by first principle calculations with DFT method. We choice local density approximation (LDA) To describe the exchange-correlation energy between the interacting electrons and the basis set (Double Numerical Plus polarization DNP), the regions of a Brillion zone are set to (2 x 2 x 1). The binding energy of hydrogen molecules adsorbed on the surface of graphene adsorbed by the lithium atom was between (0.2-0.4 eV) and with a storage ratio (6.74 wt.%), Which meets the gravitational capacity standard specified by the energy department, And the binding energy of hydrogen molecules adsorbed on the surface of graphene adsorbed by the lithium atom and doped with the boron atom was between (0.23-0.32 eV) and with a storage ratio (6.67 wt.%), Thus meeting the standard for the final mass capacity (6.5 wt.%) Specified by the Department of Energy.  We conclude that the doping of the boron atom into one of the six graphene rings in the large unit cell (3 × 3 × 1) played a major role in increasing the stability of the graphene surface and reduce the binding energy that contributes to reducing the temperature of the hydrogen desorption process.
Keywords
Hydrogen Adsorption; Hydrogen Storage; Density Functional Theory; Graphene
References

[1]          Dr. Saud Yusuf Ayyash, "Alternative Energy Technology", The National Council for Culture, Arts and Literature, Kuwait,1980. (In Arabic)

 

[2]          B. Zohuri. "Hydrogen Energy challenges and solutions for a cleaner future", Springer Publisher, USA, )2019(.

 

[3]          Omar Faye and Jerzy A. Szpunar. "An Efficient Way To Suppress the Competition between Adsorption of H2 and Desorption of nH2-Nb Complex from Graphene Sheet: A Promising Approach to H2 Storage". Journal Physical Chemistry, 122, 28506 (2008).  

 

[4]          Omar Faye, Ubong Eduok, Jerzy Szpunar, Barbara Szpunar,
Almoustapha Samoura, Aboubaker Beye,"Hydrogen storage on bare Cu atom and Cu-functionalized boron-doped graphene: A first principles study". International Journal of Hydrogen Energy, 42(7), 4233 (2017).

 

[5]          Yuanyuan Li, Yiming Mi, Gaili Sun. "First Principles DFT Study of Hydrogen Storage on Graphene with La Decoration". Journal of Materials Science and Chemical Engineering, 3(12), 87 (2015).

 

[6]          Arun Prakash Aranga Raju. "Production and Application of Graphene and its Composites". PhD Thesis, University of Manchester, UK) 2015(.

 

[7]          Wolfram Koch, Max C. Holthausen. "A Chemist’s Guide to Density Functional Theory". 2nd  Ed., Wiley-VCH and John Wiley & Sons, (2001).

 

[8]          P.W. Atkins and R. S. Friedman. "Molecular Quantum Mechanics". 3rd Ed., published in the US by Oxford University Press, (1997).

 

[9]          Frank Jensen. "Introduction to Computational Chemistry". 2nd  Ed.,  John Wiley & Sons Ltd. (2007).

 

[10]      Claire Victoria Jane Skipper. "The Kubas Interaction in Transition Metal Based Hydrogen Storage Materials". PhD Thesis. University College London, UK (2013).

 

[11]      Elham Beheshti, Alireza Nojeh, Peyman Servati. "A first-principles study of calcium-decorated, boron-doped graphene for high capacity hydrogen storage". Carbon 49(5), 1561 (2011).

 

[12]      I. Cabria, M. J. López, and J. A. Alonso. "Hydrogen storage in pure and Li-doped carbon nanopores: Combined effects of concavity and doping". The Journal of Chemical Physics. 128, 144704 (2008).

 

[13]      Xiaojing Zhu. "A first-principles study of Calcium decorated on the interlayer of bilayer graphene for high capacity hydrogen storage". 2nd International Symposium on Resource Exploration and Environmental Science. Earth and Environmental Science. 170, (2018).

 

[14]      C. R. Ramos-Castillo, J. U. Reveles, C. E. Cifuentes-Quintal, R. R.  Zope, and R. de Coss. "Hydrogen Storage in Bimetallic Ti-Al Sub Nanoclusters
Supported on Graphene". Physical Chemistry Chemical Physics, 19, 21174 (2017).

 

 

[15]           C. Ataca, E. Akturk, S. Ciraci, and H. Ustunel. "High-capacity hydrogen storage by metallized graphene". Applied Physics Letters, 93(4), 043123 (2009).

 

[16]      S. Seenithurai, R. Kodi Pandyan, S. Vinodh Kumar, C. Saranya,
M. Mahendran. "Li-decorated double vacancy graphene for hydrogen storage application: A first principles study". International Journal of Hydrogen Energy. 39(21), 11016 (2014).

 

 

[17]      Pavel O. Krasnov, Feng Ding, Abhishek K. Singh, and Boris I. Yakobson. "Clustering of Sc on SWNT and Reduction of Hydrogen Uptake: Ab-Initio All-Electron Calculations". The Journal of Physical Chemistry. C, 111) 49(, 17977 (2007).

 

[18]      Sui Peng-Fei, Zhao Yin-Chang, Dai Zhen-Hong, Wang Wei-Tian. "Hydrogen Storage Capacity Study of a Li+Graphene Composite System with
Different Charge States". Chinese Physics Letter. 30)10(, 107306 (2013).

 

 

[19]      John C. Kotz, Paul M. Treichel, Gabriela C. Weaver. "Chemistry & Chemical Reactivity". 6th  Ed., Thomson Brooks/Cole. (2006).

 

[20]      Vatsal Jain and Balasubramanian Kandasubramanian. "Functionalized graphene materials for hydrogen storage". The Journal of Material Science. 55, 1865 (2020).

 

[21]      Cousins, K.; Zhang, R. "Highly Porous Organic Polymers for Hydrogen Fuel Storage". Polymers, 11, 690 (2019).

Statistics
Article View: 52
PDF Download: 55