Hydrogen Diffusion on, into and in Magnesium Probed by DFT: A Review
Hydrogen is an energy carrier that can be a sustainable solution for alternative energy with zero greenhouse gas emissions. Hydrogen storage is a key point for hydrogen energy. Metals provide an access for safe, controlled and reversible hydrogen storage and release. Magnesium, due to its outstandin...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-07-01
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| Series: | Hydrogen |
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| Online Access: | https://www.mdpi.com/2673-4141/3/3/17 |
| _version_ | 1797487633339777024 |
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| author | Marina G. Shelyapina |
| author_facet | Marina G. Shelyapina |
| author_sort | Marina G. Shelyapina |
| collection | DOAJ |
| description | Hydrogen is an energy carrier that can be a sustainable solution for alternative energy with zero greenhouse gas emissions. Hydrogen storage is a key point for hydrogen energy. Metals provide an access for safe, controlled and reversible hydrogen storage and release. Magnesium, due to its outstanding hydrogen storage capacity, high natural abundance, low cost and non-toxicity is one of the most attractive materials for hydrogen storage. The economic efficiency of Mg as a hydrogen accumulator is limited by its sluggish hydrogen sorption kinetics and high stability of its hydride MgH<sub>2</sub>. Many attempts have been made to overcome these shortcomings. On a microscopic level, hydrogen absorption by metal is a complex multistep process that is impossible to survey experimentally. Theoretical studies help to elucidate this process and focus experimental efforts on the design of new effective Mg-based materials for hydrogen storage. This review reports on the results obtained within a density functional theory approach to studying hydrogen interactions with magnesium surfaces, diffusion on Mg surfaces, into and in bulk Mg, as well as hydrogen induced phase transformations in MgH<sub>x</sub> and hydrogen desorption from MgH<sub>2</sub> surfaces. |
| first_indexed | 2024-03-09T23:50:32Z |
| format | Article |
| id | doaj.art-4ec4fd28fedd4d459d604ff7b2c28431 |
| institution | Directory Open Access Journal |
| issn | 2673-4141 |
| language | English |
| last_indexed | 2024-03-09T23:50:32Z |
| publishDate | 2022-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Hydrogen |
| spelling | doaj.art-4ec4fd28fedd4d459d604ff7b2c284312023-11-23T16:34:45ZengMDPI AGHydrogen2673-41412022-07-013328530210.3390/hydrogen3030017Hydrogen Diffusion on, into and in Magnesium Probed by DFT: A ReviewMarina G. Shelyapina0Department of Nuclear Physics Research Methods, Saint Petersburg State University, 7/9 Universitetskaya Nab., 199034 Saint Petersburg, RussiaHydrogen is an energy carrier that can be a sustainable solution for alternative energy with zero greenhouse gas emissions. Hydrogen storage is a key point for hydrogen energy. Metals provide an access for safe, controlled and reversible hydrogen storage and release. Magnesium, due to its outstanding hydrogen storage capacity, high natural abundance, low cost and non-toxicity is one of the most attractive materials for hydrogen storage. The economic efficiency of Mg as a hydrogen accumulator is limited by its sluggish hydrogen sorption kinetics and high stability of its hydride MgH<sub>2</sub>. Many attempts have been made to overcome these shortcomings. On a microscopic level, hydrogen absorption by metal is a complex multistep process that is impossible to survey experimentally. Theoretical studies help to elucidate this process and focus experimental efforts on the design of new effective Mg-based materials for hydrogen storage. This review reports on the results obtained within a density functional theory approach to studying hydrogen interactions with magnesium surfaces, diffusion on Mg surfaces, into and in bulk Mg, as well as hydrogen induced phase transformations in MgH<sub>x</sub> and hydrogen desorption from MgH<sub>2</sub> surfaces.https://www.mdpi.com/2673-4141/3/3/17metal–hydrogen systemsmagnesiumMgH<sub>2</sub>hydrogen storageabsorptiondesorption |
| spellingShingle | Marina G. Shelyapina Hydrogen Diffusion on, into and in Magnesium Probed by DFT: A Review Hydrogen metal–hydrogen systems magnesium MgH<sub>2</sub> hydrogen storage absorption desorption |
| title | Hydrogen Diffusion on, into and in Magnesium Probed by DFT: A Review |
| title_full | Hydrogen Diffusion on, into and in Magnesium Probed by DFT: A Review |
| title_fullStr | Hydrogen Diffusion on, into and in Magnesium Probed by DFT: A Review |
| title_full_unstemmed | Hydrogen Diffusion on, into and in Magnesium Probed by DFT: A Review |
| title_short | Hydrogen Diffusion on, into and in Magnesium Probed by DFT: A Review |
| title_sort | hydrogen diffusion on into and in magnesium probed by dft a review |
| topic | metal–hydrogen systems magnesium MgH<sub>2</sub> hydrogen storage absorption desorption |
| url | https://www.mdpi.com/2673-4141/3/3/17 |
| work_keys_str_mv | AT marinagshelyapina hydrogendiffusiononintoandinmagnesiumprobedbydftareview |