Molecular Engineering of Quinone-Based Nickel Complexes and Polymers for All-Organic Li-Ion Batteries
All-organic Li-ion batteries appear to be a sustainable and safer alternative to the currently-used Li-ion batteries but their application is still limited due to the lack of organic compounds with high redox potentials toward Li<sup>+</sup>/Li<sup>0</sup>. Herein, we report...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-10-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/27/20/6805 |
| _version_ | 1797471036237676544 |
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| author | Yanislav Danchovski Hristo Rasheev Radostina Stoyanova Alia Tadjer |
| author_facet | Yanislav Danchovski Hristo Rasheev Radostina Stoyanova Alia Tadjer |
| author_sort | Yanislav Danchovski |
| collection | DOAJ |
| description | All-organic Li-ion batteries appear to be a sustainable and safer alternative to the currently-used Li-ion batteries but their application is still limited due to the lack of organic compounds with high redox potentials toward Li<sup>+</sup>/Li<sup>0</sup>. Herein, we report a computational design of nickel complexes and coordination polymers that have redox potentials spanning the full voltage range: from the highest, 4.7 V, to the lowest, 0.4 V. The complexes and polymers are modeled by binding low- and high-oxidized Ni ions (i.e., Ni(II) and Ni(IV)) to redox-active para-benzoquinone molecules substituted with carboxyl- and cyano-groups. It is found that both the nickel ions and the quinone-derived ligands are redox-active upon lithiation. The type of Ni coordination also has a bearing on the redox potentials. By combining the complex of Ni(IV) with 2-carboxylato-5-cyano-1,4-benzoquinones as a cathode and Ni(II)-2,5-dicarboxylato-3,6-dicyano-1,4-benzoquinone coordination polymer as an anode, all-organic Li-ion batteries could be assembled, operating at an average voltage exceeding 3.0 V and delivering a capacity of more than 300 mAh/g. |
| first_indexed | 2024-03-09T19:43:51Z |
| format | Article |
| id | doaj.art-e6fbc705237341578c8d7749d58c9815 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-09T19:43:51Z |
| publishDate | 2022-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-e6fbc705237341578c8d7749d58c98152023-11-24T01:31:20ZengMDPI AGMolecules1420-30492022-10-012720680510.3390/molecules27206805Molecular Engineering of Quinone-Based Nickel Complexes and Polymers for All-Organic Li-Ion BatteriesYanislav Danchovski0Hristo Rasheev1Radostina Stoyanova2Alia Tadjer3Faculty of Chemistry and Pharmacy, University of Sofia, 1164 Sofia, BulgariaFaculty of Chemistry and Pharmacy, University of Sofia, 1164 Sofia, BulgariaInstitute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, 1113 Sofia, BulgariaFaculty of Chemistry and Pharmacy, University of Sofia, 1164 Sofia, BulgariaAll-organic Li-ion batteries appear to be a sustainable and safer alternative to the currently-used Li-ion batteries but their application is still limited due to the lack of organic compounds with high redox potentials toward Li<sup>+</sup>/Li<sup>0</sup>. Herein, we report a computational design of nickel complexes and coordination polymers that have redox potentials spanning the full voltage range: from the highest, 4.7 V, to the lowest, 0.4 V. The complexes and polymers are modeled by binding low- and high-oxidized Ni ions (i.e., Ni(II) and Ni(IV)) to redox-active para-benzoquinone molecules substituted with carboxyl- and cyano-groups. It is found that both the nickel ions and the quinone-derived ligands are redox-active upon lithiation. The type of Ni coordination also has a bearing on the redox potentials. By combining the complex of Ni(IV) with 2-carboxylato-5-cyano-1,4-benzoquinones as a cathode and Ni(II)-2,5-dicarboxylato-3,6-dicyano-1,4-benzoquinone coordination polymer as an anode, all-organic Li-ion batteries could be assembled, operating at an average voltage exceeding 3.0 V and delivering a capacity of more than 300 mAh/g.https://www.mdpi.com/1420-3049/27/20/6805organic electrode materialscoordination polymersDFTperiodic calculationsenergy storageredox potential |
| spellingShingle | Yanislav Danchovski Hristo Rasheev Radostina Stoyanova Alia Tadjer Molecular Engineering of Quinone-Based Nickel Complexes and Polymers for All-Organic Li-Ion Batteries Molecules organic electrode materials coordination polymers DFT periodic calculations energy storage redox potential |
| title | Molecular Engineering of Quinone-Based Nickel Complexes and Polymers for All-Organic Li-Ion Batteries |
| title_full | Molecular Engineering of Quinone-Based Nickel Complexes and Polymers for All-Organic Li-Ion Batteries |
| title_fullStr | Molecular Engineering of Quinone-Based Nickel Complexes and Polymers for All-Organic Li-Ion Batteries |
| title_full_unstemmed | Molecular Engineering of Quinone-Based Nickel Complexes and Polymers for All-Organic Li-Ion Batteries |
| title_short | Molecular Engineering of Quinone-Based Nickel Complexes and Polymers for All-Organic Li-Ion Batteries |
| title_sort | molecular engineering of quinone based nickel complexes and polymers for all organic li ion batteries |
| topic | organic electrode materials coordination polymers DFT periodic calculations energy storage redox potential |
| url | https://www.mdpi.com/1420-3049/27/20/6805 |
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