DFT study of hydrogen storage on the metallic decoration of boron substitution on zeolite templated carbon vacancy
| Autor: | Frank J. Isidro-Ortega, R. Alejo, Abraham González-Ruíz, J. H. Pacheco-Sánchez |
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| Rok vydání: | 2020 |
| Předmět: |
Materials science
Renewable Energy Sustainability and the Environment Inorganic chemistry Energy Engineering and Power Technology chemistry.chemical_element 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences 0104 chemical sciences Metal Hydrogen storage Fuel Technology Adsorption chemistry Vacancy defect visual_art visual_art.visual_art_medium Lithium 0210 nano-technology Boron Zeolite Carbon |
| Zdroj: | International Journal of Hydrogen Energy. 45:19505-19515 |
| ISSN: | 0360-3199 |
| DOI: | 10.1016/j.ijhydene.2020.05.017 |
| Popis: | This work reports DFT calculations for the assessment of metallic decoration of boron substitution Zeolite Templated Carbon vacancy for hydrogen adsorption. The boron substitution on Zeolite Templated Carbon vacancy is characterized by the formation of pentagonal and heptagonal rings. Moreover, the boron substitution can be considered as a promising way for hydrogen storage, this way boron substitution is used on Zeolite Templated Carbon vacancy in order to create an active site for metallic decoration. Once that we develop a Boron substitution on Zeolite Templated Carbon vacancy, the decoration with Lithium, Sodium, and Calcium atoms is also carried out. The analysis reveals that the Na decoration has the best performance for hydrogen storage. The results show that boron substitution on Zeolite Templated Carbon vacancy decorated with 3 Sodium atoms can adsorb up to fifteen hydrogen molecules (5 hydrogen molecules per Sodium atom), this gives a gravimetric storage capacity of 6.55 % wt., which is enough for meeting DOE gravimetric targets. In addition, the average binding energies and adsorption energies are calculated in the range 0.2298–0.2144 eV/H2, which constitute desirable energies for hydrogen adsorption. Besides, the hydrogen adsorption process is carried out by electrostatic interaction between the Na cation and the induced H2 dipole. The calculation performed in this work reveals that the boron substitution on Zeolite Templated Carbon vacancy decorated with Na atoms is a good candidate as a medium for hydrogen storage. |
| Databáze: | OpenAIRE |
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