Hydrogen Transport Between Layers of Transition Metal‐Dichalcogenides
Abstract Hydrogen is a crucial source of green energy and is extensively studied for its potential usage in fuel cells. The advent of 2D crystals (2DCs) has taken hydrogen research to new heights, enabling it to tunnel through layers of 2DCs or be transported within voids between the layers, as demo...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Wiley-VCH
2024-02-01
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| Series: | Advanced Materials Interfaces |
| Subjects: | |
| Online Access: | https://doi.org/10.1002/admi.202300798 |
| _version_ | 1827361500111568896 |
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| author | Ismail Eren Yun An Agnieszka B. Kuc |
| author_facet | Ismail Eren Yun An Agnieszka B. Kuc |
| author_sort | Ismail Eren |
| collection | DOAJ |
| description | Abstract Hydrogen is a crucial source of green energy and is extensively studied for its potential usage in fuel cells. The advent of 2D crystals (2DCs) has taken hydrogen research to new heights, enabling it to tunnel through layers of 2DCs or be transported within voids between the layers, as demonstrated in recent experiments by Geim's group. In this study, it investigates how the composition and stacking of transition‐metal dichalcogenide (TMDC) layers influence the transport and self‐diffusion coefficients (D) of hydrogen atoms using well‐tempered metadynamics (WTMetaD) simulations. The findings show that modifying either the transition metal or the chalcogen atoms significantly affects the free energy barriers (ΔF) and, consequently, the self‐diffusion of hydrogen atoms between the 2DC layers. In the Hhh polytype (2H stacking), MoSe2 exhibits the lowest ΔF, while WS2 has the highest, resulting in the largest D for the former system. Additionally, hydrogen atoms inside the RhM (or 3R) polytype encounter more than twice lower energy barriers and, thus, much higher diffusivity compared to those within the most stable Hhh stacking. These findings are particularly significant when investigating twisted layers or homo‐ or heterostructures, as different stacking areas may dominate over others, potentially leading to directional transport and interesting materials for ion or atom sieving. |
| first_indexed | 2024-03-08T07:06:08Z |
| format | Article |
| id | doaj.art-d95da3843e704defb97d03e056be8931 |
| institution | Directory Open Access Journal |
| issn | 2196-7350 |
| language | English |
| last_indexed | 2024-03-08T07:06:08Z |
| publishDate | 2024-02-01 |
| publisher | Wiley-VCH |
| record_format | Article |
| series | Advanced Materials Interfaces |
| spelling | doaj.art-d95da3843e704defb97d03e056be89312024-02-03T04:45:28ZengWiley-VCHAdvanced Materials Interfaces2196-73502024-02-01114n/an/a10.1002/admi.202300798Hydrogen Transport Between Layers of Transition Metal‐DichalcogenidesIsmail Eren0Yun An1Agnieszka B. Kuc2Helmholtz‐Zentrum Dresden‐Rossendorf Abteilung Ressourcenökologie Forschungsstelle Leipzig Permoserstr. 15 04318 Leipzig GermanyBeijing Key Laboratory of Theory and Technology for Advanced Batteries Materials School of Materials Science and Engineering Peking University Beijing 100871 ChinaHelmholtz‐Zentrum Dresden‐Rossendorf Bautzner Landstr. 400 01328 Dresden GermanyAbstract Hydrogen is a crucial source of green energy and is extensively studied for its potential usage in fuel cells. The advent of 2D crystals (2DCs) has taken hydrogen research to new heights, enabling it to tunnel through layers of 2DCs or be transported within voids between the layers, as demonstrated in recent experiments by Geim's group. In this study, it investigates how the composition and stacking of transition‐metal dichalcogenide (TMDC) layers influence the transport and self‐diffusion coefficients (D) of hydrogen atoms using well‐tempered metadynamics (WTMetaD) simulations. The findings show that modifying either the transition metal or the chalcogen atoms significantly affects the free energy barriers (ΔF) and, consequently, the self‐diffusion of hydrogen atoms between the 2DC layers. In the Hhh polytype (2H stacking), MoSe2 exhibits the lowest ΔF, while WS2 has the highest, resulting in the largest D for the former system. Additionally, hydrogen atoms inside the RhM (or 3R) polytype encounter more than twice lower energy barriers and, thus, much higher diffusivity compared to those within the most stable Hhh stacking. These findings are particularly significant when investigating twisted layers or homo‐ or heterostructures, as different stacking areas may dominate over others, potentially leading to directional transport and interesting materials for ion or atom sieving.https://doi.org/10.1002/admi.2023007982D materialshydrogen transportself‐diffusion coefficientstransition‐metal dichalcogenideswell‐tempered metadynamics simulations |
| spellingShingle | Ismail Eren Yun An Agnieszka B. Kuc Hydrogen Transport Between Layers of Transition Metal‐Dichalcogenides Advanced Materials Interfaces 2D materials hydrogen transport self‐diffusion coefficients transition‐metal dichalcogenides well‐tempered metadynamics simulations |
| title | Hydrogen Transport Between Layers of Transition Metal‐Dichalcogenides |
| title_full | Hydrogen Transport Between Layers of Transition Metal‐Dichalcogenides |
| title_fullStr | Hydrogen Transport Between Layers of Transition Metal‐Dichalcogenides |
| title_full_unstemmed | Hydrogen Transport Between Layers of Transition Metal‐Dichalcogenides |
| title_short | Hydrogen Transport Between Layers of Transition Metal‐Dichalcogenides |
| title_sort | hydrogen transport between layers of transition metal dichalcogenides |
| topic | 2D materials hydrogen transport self‐diffusion coefficients transition‐metal dichalcogenides well‐tempered metadynamics simulations |
| url | https://doi.org/10.1002/admi.202300798 |
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