Tunable Hydrogen Evolution Reaction Property of Janus SWSe Monolayer Using Defect and Strain Engineering
Janus-structured transition metal dichalcogenides (TMDs) demonstrate remarkable electronic, optical, and catalytic characteristics owing to their distinctive asymmetric configurations. In this study, we comprehensively analyze the stability of Janus SWSe containing common vacancy defects through fir...
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MDPI AG
2025-04-01
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| author | Tian Chen Lu Shen Fuyuan Wang Ping Jiang |
| author_facet | Tian Chen Lu Shen Fuyuan Wang Ping Jiang |
| author_sort | Tian Chen |
| collection | DOAJ |
| description | Janus-structured transition metal dichalcogenides (TMDs) demonstrate remarkable electronic, optical, and catalytic characteristics owing to their distinctive asymmetric configurations. In this study, we comprehensively analyze the stability of Janus SWSe containing common vacancy defects through first-principles calculations. The findings indicate that the Gibbs free energy for the hydrogen evolution reaction (HER) is notably decreased to around 0.5 eV, which is lower compared with both pristine SWSe and traditional MoS<sub>2</sub> monolayers. Importantly, the introduction of external strain further improves the HER efficiency of defect-modified Janus SWSe. This enhancement is linked to the adaptive relaxation of localized strain by unsaturated bonds in the defect area, leading to unique adjustable patterns. Our results clarify the fundamental mechanism driving the improved HER performance of SWSe via strain modulation, offering theoretical insights for designing effective HER catalysts using defective Janus TMDs. |
| format | Article |
| id | doaj-art-bbfb790368424263bc14b76fa425fdc5 |
| institution | OA Journals |
| issn | 1420-3049 |
| language | English |
| publishDate | 2025-04-01 |
| publisher | MDPI AG |
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| series | Molecules |
| spelling | doaj-art-bbfb790368424263bc14b76fa425fdc52025-08-20T02:15:58ZengMDPI AGMolecules1420-30492025-04-01307158810.3390/molecules30071588Tunable Hydrogen Evolution Reaction Property of Janus SWSe Monolayer Using Defect and Strain EngineeringTian Chen0Lu Shen1Fuyuan Wang2Ping Jiang3School of Mechanical Engineering, Wanjiang University of Technology, Maanshan 243031, ChinaSchool of Civil Engineering, Wanjiang University of Technology, Maanshan 243031, ChinaSchool of Mechanical Engineering, Wanjiang University of Technology, Maanshan 243031, ChinaSchool of Mechanical Engineering, Wanjiang University of Technology, Maanshan 243031, ChinaJanus-structured transition metal dichalcogenides (TMDs) demonstrate remarkable electronic, optical, and catalytic characteristics owing to their distinctive asymmetric configurations. In this study, we comprehensively analyze the stability of Janus SWSe containing common vacancy defects through first-principles calculations. The findings indicate that the Gibbs free energy for the hydrogen evolution reaction (HER) is notably decreased to around 0.5 eV, which is lower compared with both pristine SWSe and traditional MoS<sub>2</sub> monolayers. Importantly, the introduction of external strain further improves the HER efficiency of defect-modified Janus SWSe. This enhancement is linked to the adaptive relaxation of localized strain by unsaturated bonds in the defect area, leading to unique adjustable patterns. Our results clarify the fundamental mechanism driving the improved HER performance of SWSe via strain modulation, offering theoretical insights for designing effective HER catalysts using defective Janus TMDs.https://www.mdpi.com/1420-3049/30/7/1588Janus structuretransition metal dichalcogenidesSWSeexternal strainfirst-principles calculation |
| spellingShingle | Tian Chen Lu Shen Fuyuan Wang Ping Jiang Tunable Hydrogen Evolution Reaction Property of Janus SWSe Monolayer Using Defect and Strain Engineering Molecules Janus structure transition metal dichalcogenides SWSe external strain first-principles calculation |
| title | Tunable Hydrogen Evolution Reaction Property of Janus SWSe Monolayer Using Defect and Strain Engineering |
| title_full | Tunable Hydrogen Evolution Reaction Property of Janus SWSe Monolayer Using Defect and Strain Engineering |
| title_fullStr | Tunable Hydrogen Evolution Reaction Property of Janus SWSe Monolayer Using Defect and Strain Engineering |
| title_full_unstemmed | Tunable Hydrogen Evolution Reaction Property of Janus SWSe Monolayer Using Defect and Strain Engineering |
| title_short | Tunable Hydrogen Evolution Reaction Property of Janus SWSe Monolayer Using Defect and Strain Engineering |
| title_sort | tunable hydrogen evolution reaction property of janus swse monolayer using defect and strain engineering |
| topic | Janus structure transition metal dichalcogenides SWSe external strain first-principles calculation |
| url | https://www.mdpi.com/1420-3049/30/7/1588 |
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