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The increase in global energy demand, along with the pollution caused by the use of fossil fuels, has sent a clear message to use clean and renewable energy sources. The use of hydrogen gas, along with other renewable energy sources such as solar and wind energy, is the most promising way to provide sufficient energy [1]-[3]. Hydrogen is the most abundant element on Earth and can achieve a maximum efficiency of about 65% in fuel cells. This amount is higher than that of gasoline (22%), diesel (45%), and other fossil fuels. In addition, hydrogen is a non-toxic energy source that does not emit any CO₂ upon combustion. Water vapor and heat are the only byproducts of burning hydrogen [4].
Despite its potential, the practical utilization of hydrogen hinges on effective hydrogen storage. Storage enables energy to be available when needed, ensuring a consistent supply that complements other renewable sources to mitigate fluctuations in energy production due to varying weather conditions and seasons [5], [6]. For example, excess energy generated during summer days can be used to produce and store hydrogen, which can then be tapped during winter when solar energy production is limited [6].
The critical challenge in using solid hydrogen storage lies in identifying a suitable material capable of reversibly storing hydrogen. According to the Department of Energy (DOE) standards in the US, efficient materials for hydrogen storage applications should exhibit a gravimetric capacity with a lower limit of about 5.5 wt% by 2025 and an ultimate goal of 6.5 wt% [7], [8]. In addition, the binding energy should be in the range of 0.15 to 0.6 eV for reversible hydrogen storage [9].
This study explores two different doping strategies (substitutional and interstitial) and introduces a systematic approach for selecting the optimal doping in porous materials, specifically for hydrogen storage applications. Our approach provides a framework for evaluating and predicting the performance of doped materials in hydrogen storage.
To validate the efficacy of our strategy, we conducted a comprehensive investigation using carbon nanotubes (CNTs). Applying our systematic criteria, we screened multiple dopants in CNTs to identify the most promising candidates. For these selected doped CNT structures, we analyzed key factors such as binding energy, charge transfer, partial density of states (PDOS), and desorption temperature to assess their effectiveness in hydrogen storage.
Our results indicate that the doping strategy significantly influences the nanostructure's performance for hydrogen adsorption. Moreover, we conducted an in-depth analysis of the most effective dopants within each approach using density functional theory (DFT) to gain further insights into its behavior and potential.
| References | [1] S. Sharma, S. Basu, N. P. Shetti, and T. M. Aminabhavi, “Waste-to-energy nexus for circular economy and environmental protection: Recent trends in hydrogen energy,” Science of the Total Environment, vol. 713, Apr. 2020, doi: 10.1016/j.scitotenv.2020.136633. [2] J. O. Abe, A. P. I. Popoola, E. Ajenifuja, and O. M. Popoola, “Hydrogen energy, economy and storage: Review and recommendation,” International Journal of Hydrogen Energy, vol. 44, no. 29. Elsevier Ltd, pp. 15072–15086, Jun. 07, 2019. doi: 10.1016/j.ijhydene.2019.04.068. [3] D. J. Durbin and C. Malardier-Jugroot, “Review of hydrogen storage techniques for on board vehicle applications,” International Journal of Hydrogen Energy, vol. 38, no. 34. pp. 14595–14617, Nov. 13, 2013. doi: 10.1016/j.ijhydene.2013.07.058. [4] S. Niaz, T. Manzoor, and A. H. Pandith, “Hydrogen storage: Materials, methods and perspectives,” Renewable and Sustainable Energy Reviews, vol. 50. Elsevier Ltd, pp. 457–469, May 30, 2015. doi: 10.1016/j.rser.2015.05.011. [5] G. Reiter and J. Lindorfer, “Global warming potential of hydrogen and methane production from renewable electricity via power-to-gas technology,” International Journal of Life Cycle Assessment, vol. 20, no. 4, pp. 477–489, Apr. 2015, doi: 10.1007/s11367-015-0848-0. [6] K. Kajiwara, H. Sugime, S. Noda, and N. Hanada, “Fast and stable hydrogen storage in the porous composite of MgH2 with Nb2O5 catalyst and carbon nanotube,” J Alloys Compd, vol. 893, Feb. 2022, doi: 10.1016/j.jallcom.2021.162206. [7] T. Rimza et al., “Carbon-Based Sorbents for Hydrogen Storage: Challenges and Sustainability at Operating Conditions for Renewable Energy,” ChemSusChem, vol. 15, no. 11. John Wiley and Sons Inc, Jun. 08, 2022. doi: 10.1002/cssc.202200281. [8] H. W. Langmi, N. Engelbrecht, P. M. Modisha, and D. Bessarabov, “Hydrogen storage,” in Electrochemical Power Sources: Fundamentals, Systems, and Applications Hydrogen Production by Water Electrolysis, Elsevier, 2021, pp. 455–486. doi: 10.1016/B978-0-12-819424-9.00006-9. [9] S. M. Aceves, G. D. Berry, J. Martinez-Frias, and F. Espinosa-Loza, “Vehicular storage of hydrogen in insulated pressure vessels,” Int J Hydrogen Energy, vol. 31, no. 15, pp. 2274–2283, Dec. 2006, doi: 10.1016/j.ijhydene.2006.02.019. |
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| Country | Netherlands |
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