Improving kinetic modelling of magnesium hydrogenation by including interfacial polarisation and interstitial hydrogen clustering behaviour within the site availability model
Recent work analysing magnesium hydrogenation using Reflecting Electron Energy Loss Spectroscopy (REELS) and Density Function Theory (DFT) has indicated interfacial polarisation and interstitial hydrogen clustering influence the reaction rate. The site availability model has been modified to include...
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| Format: | Article |
| Language: | English |
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KeAi Communications Co., Ltd.
2025-05-01
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| Series: | Journal of Magnesium and Alloys |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S221395672500088X |
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| author | Marcus J. Adams Alastair Stuart Gavin S. Walker David M. Grant |
| author_facet | Marcus J. Adams Alastair Stuart Gavin S. Walker David M. Grant |
| author_sort | Marcus J. Adams |
| collection | DOAJ |
| description | Recent work analysing magnesium hydrogenation using Reflecting Electron Energy Loss Spectroscopy (REELS) and Density Function Theory (DFT) has indicated interfacial polarisation and interstitial hydrogen clustering influence the reaction rate. The site availability model has been modified to include interstitial hydrogen clustering within the site availability factor and interface polarisation using interface treatment. The new model, SAM-CV-S, has demonstrated improved modelling of magnesium hydrogenation across wide operating conditions, such as temperatures from 330 to 400 °C and pressures up to 40 bar. This wide applicability makes it a robust model that can be used to simulate bed performance in solid-state hydrogen stores. Thus, the site availability factor successfully combines interstitial hydrogen clustering with thermal resistance effects, which are known to strongly influence metal hydride reactor designs at scale. The next phase of the model is to incorporate a predictive hydrogen capacity method into the model. |
| format | Article |
| id | doaj-art-3651a4367bbb4c4ead69119e73f33c55 |
| institution | DOAJ |
| issn | 2213-9567 |
| language | English |
| publishDate | 2025-05-01 |
| publisher | KeAi Communications Co., Ltd. |
| record_format | Article |
| series | Journal of Magnesium and Alloys |
| spelling | doaj-art-3651a4367bbb4c4ead69119e73f33c552025-08-20T03:21:51ZengKeAi Communications Co., Ltd.Journal of Magnesium and Alloys2213-95672025-05-011352009202210.1016/j.jma.2025.03.001Improving kinetic modelling of magnesium hydrogenation by including interfacial polarisation and interstitial hydrogen clustering behaviour within the site availability modelMarcus J. Adams0Alastair Stuart1Gavin S. Walker2David M. Grant3Advanced Materials Research, University of Nottingham, Nottingham, NG7 2RD, United Kingdom; Corresponding author.Advanced Materials Research, University of Nottingham, Nottingham, NG7 2RD, United KingdomAria Sustainability Ltd, Unit 7 Wheatcroft Business Park Landmere Lane, Nottingham, NG12 4DG, United KingdomAdvanced Materials Research, University of Nottingham, Nottingham, NG7 2RD, United KingdomRecent work analysing magnesium hydrogenation using Reflecting Electron Energy Loss Spectroscopy (REELS) and Density Function Theory (DFT) has indicated interfacial polarisation and interstitial hydrogen clustering influence the reaction rate. The site availability model has been modified to include interstitial hydrogen clustering within the site availability factor and interface polarisation using interface treatment. The new model, SAM-CV-S, has demonstrated improved modelling of magnesium hydrogenation across wide operating conditions, such as temperatures from 330 to 400 °C and pressures up to 40 bar. This wide applicability makes it a robust model that can be used to simulate bed performance in solid-state hydrogen stores. Thus, the site availability factor successfully combines interstitial hydrogen clustering with thermal resistance effects, which are known to strongly influence metal hydride reactor designs at scale. The next phase of the model is to incorporate a predictive hydrogen capacity method into the model.http://www.sciencedirect.com/science/article/pii/S221395672500088XMagnesium hydrogenation kineticsSite availability factorInterstitial hydrogen clusteringInterfacial polarisation |
| spellingShingle | Marcus J. Adams Alastair Stuart Gavin S. Walker David M. Grant Improving kinetic modelling of magnesium hydrogenation by including interfacial polarisation and interstitial hydrogen clustering behaviour within the site availability model Journal of Magnesium and Alloys Magnesium hydrogenation kinetics Site availability factor Interstitial hydrogen clustering Interfacial polarisation |
| title | Improving kinetic modelling of magnesium hydrogenation by including interfacial polarisation and interstitial hydrogen clustering behaviour within the site availability model |
| title_full | Improving kinetic modelling of magnesium hydrogenation by including interfacial polarisation and interstitial hydrogen clustering behaviour within the site availability model |
| title_fullStr | Improving kinetic modelling of magnesium hydrogenation by including interfacial polarisation and interstitial hydrogen clustering behaviour within the site availability model |
| title_full_unstemmed | Improving kinetic modelling of magnesium hydrogenation by including interfacial polarisation and interstitial hydrogen clustering behaviour within the site availability model |
| title_short | Improving kinetic modelling of magnesium hydrogenation by including interfacial polarisation and interstitial hydrogen clustering behaviour within the site availability model |
| title_sort | improving kinetic modelling of magnesium hydrogenation by including interfacial polarisation and interstitial hydrogen clustering behaviour within the site availability model |
| topic | Magnesium hydrogenation kinetics Site availability factor Interstitial hydrogen clustering Interfacial polarisation |
| url | http://www.sciencedirect.com/science/article/pii/S221395672500088X |
| work_keys_str_mv | AT marcusjadams improvingkineticmodellingofmagnesiumhydrogenationbyincludinginterfacialpolarisationandinterstitialhydrogenclusteringbehaviourwithinthesiteavailabilitymodel AT alastairstuart improvingkineticmodellingofmagnesiumhydrogenationbyincludinginterfacialpolarisationandinterstitialhydrogenclusteringbehaviourwithinthesiteavailabilitymodel AT gavinswalker improvingkineticmodellingofmagnesiumhydrogenationbyincludinginterfacialpolarisationandinterstitialhydrogenclusteringbehaviourwithinthesiteavailabilitymodel AT davidmgrant improvingkineticmodellingofmagnesiumhydrogenationbyincludinginterfacialpolarisationandinterstitialhydrogenclusteringbehaviourwithinthesiteavailabilitymodel |