1T-MoS<sub>2</sub> Coordinated Bimetal Atoms as Active Centers to Facilitate Hydrogen Generation
Anchoring single metal atoms has been demonstrated as an effective strategy to boost the catalytic performance of non-noble metal 1T-MoS<sub>2</sub> towards hydrogen evolution reaction (HER). However, the dual active sites on 1T-MoS<sub>2</sub> still remain a great challenge....
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MDPI AG
2021-07-01
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| Online Access: | https://www.mdpi.com/1996-1944/14/15/4073 |
| _version_ | 1797525356880592896 |
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| author | Qiong Peng Xiaosi Qi Xiu Gong Yanli Chen |
| author_facet | Qiong Peng Xiaosi Qi Xiu Gong Yanli Chen |
| author_sort | Qiong Peng |
| collection | DOAJ |
| description | Anchoring single metal atoms has been demonstrated as an effective strategy to boost the catalytic performance of non-noble metal 1T-MoS<sub>2</sub> towards hydrogen evolution reaction (HER). However, the dual active sites on 1T-MoS<sub>2</sub> still remain a great challenge. Here, first-principles calculations were performed to systematically investigate the electrocatalytic HER activity of single and dual transition metal (TM) atoms bound to the 1T-MoS<sub>2</sub> monolayer (TM@1T-MoS<sub>2</sub>). The resulted Ti@1T-MoS<sub>2</sub> exhibits excellent structural stability, near-thermoneutral adsorption of H* and ultralow reaction barrier (0.15 eV). It is a promising single metal atom catalyst for HER, outperformed the reported Co, Ni and Pd anchoring species. Surprisingly, by further introducing Pd atoms coordinated with S atoms or S vacancies on the Ti@1T-MoS<sub>2</sub> surface, the resulted catalyst not only maintains the high HER activity of Ti sites, but also achieves new dual active moiety due to the appropriate H* adsorption free energy on Pd sites. This work is of great significance for realizing dual active centers on 1T-MoS<sub>2</sub> nanosheets and offers new thought for developing high-performance electrocatalysts for HER. |
| first_indexed | 2024-03-10T09:12:38Z |
| format | Article |
| id | doaj.art-023ab6b4210e4ebc9f6e58f18e73d94e |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-10T09:12:38Z |
| publishDate | 2021-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Materials |
| spelling | doaj.art-023ab6b4210e4ebc9f6e58f18e73d94e2023-11-22T05:51:19ZengMDPI AGMaterials1996-19442021-07-011415407310.3390/ma141540731T-MoS<sub>2</sub> Coordinated Bimetal Atoms as Active Centers to Facilitate Hydrogen GenerationQiong Peng0Xiaosi Qi1Xiu Gong2Yanli Chen3Guizhou Province Key Laboratory for Photoelectrics Technology and Application, College of Physics, Guizhou University, Guiyang 550025, ChinaGuizhou Province Key Laboratory for Photoelectrics Technology and Application, College of Physics, Guizhou University, Guiyang 550025, ChinaGuizhou Province Key Laboratory for Photoelectrics Technology and Application, College of Physics, Guizhou University, Guiyang 550025, ChinaGuizhou Province Key Laboratory for Photoelectrics Technology and Application, College of Physics, Guizhou University, Guiyang 550025, ChinaAnchoring single metal atoms has been demonstrated as an effective strategy to boost the catalytic performance of non-noble metal 1T-MoS<sub>2</sub> towards hydrogen evolution reaction (HER). However, the dual active sites on 1T-MoS<sub>2</sub> still remain a great challenge. Here, first-principles calculations were performed to systematically investigate the electrocatalytic HER activity of single and dual transition metal (TM) atoms bound to the 1T-MoS<sub>2</sub> monolayer (TM@1T-MoS<sub>2</sub>). The resulted Ti@1T-MoS<sub>2</sub> exhibits excellent structural stability, near-thermoneutral adsorption of H* and ultralow reaction barrier (0.15 eV). It is a promising single metal atom catalyst for HER, outperformed the reported Co, Ni and Pd anchoring species. Surprisingly, by further introducing Pd atoms coordinated with S atoms or S vacancies on the Ti@1T-MoS<sub>2</sub> surface, the resulted catalyst not only maintains the high HER activity of Ti sites, but also achieves new dual active moiety due to the appropriate H* adsorption free energy on Pd sites. This work is of great significance for realizing dual active centers on 1T-MoS<sub>2</sub> nanosheets and offers new thought for developing high-performance electrocatalysts for HER.https://www.mdpi.com/1996-1944/14/15/40731T-MoS<sub>2</sub> monolayersingle metal atom catalystsdual active centershydrogen evolution activityreaction mechanism |
| spellingShingle | Qiong Peng Xiaosi Qi Xiu Gong Yanli Chen 1T-MoS<sub>2</sub> Coordinated Bimetal Atoms as Active Centers to Facilitate Hydrogen Generation Materials 1T-MoS<sub>2</sub> monolayer single metal atom catalysts dual active centers hydrogen evolution activity reaction mechanism |
| title | 1T-MoS<sub>2</sub> Coordinated Bimetal Atoms as Active Centers to Facilitate Hydrogen Generation |
| title_full | 1T-MoS<sub>2</sub> Coordinated Bimetal Atoms as Active Centers to Facilitate Hydrogen Generation |
| title_fullStr | 1T-MoS<sub>2</sub> Coordinated Bimetal Atoms as Active Centers to Facilitate Hydrogen Generation |
| title_full_unstemmed | 1T-MoS<sub>2</sub> Coordinated Bimetal Atoms as Active Centers to Facilitate Hydrogen Generation |
| title_short | 1T-MoS<sub>2</sub> Coordinated Bimetal Atoms as Active Centers to Facilitate Hydrogen Generation |
| title_sort | 1t mos sub 2 sub coordinated bimetal atoms as active centers to facilitate hydrogen generation |
| topic | 1T-MoS<sub>2</sub> monolayer single metal atom catalysts dual active centers hydrogen evolution activity reaction mechanism |
| url | https://www.mdpi.com/1996-1944/14/15/4073 |
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