File Download
There are no files associated with this item.
Links for fulltext
(May Require Subscription)
- Publisher Website: 10.14447/jnmes.v24i1.a01
- Scopus: eid_2-s2.0-85104271813
- WOS: WOS:000636688800001
- Find via
Supplementary
- Citations:
- Appears in Collections:
Article: A DFT Study of Heteroatom Doped-Pyrazine as an Anode in Sodium ion Batteries
Title | A DFT Study of Heteroatom Doped-Pyrazine as an Anode in Sodium ion Batteries |
---|---|
Authors | |
Keywords | DFT bio-batteries sodium ion batteries |
Issue Date | 2021 |
Citation | Journal of New Materials for Electrochemical Systems, 2021, v. 24, n. 1, p. 1-8 How to Cite? |
Abstract | Lithium ion batteries cannot satisfy increasing demand for energy storage. A range of complementary batteries are needed which are environmentally acceptable, of moderate cost and easy to manufacture/recycle. In this case, we have chosen pyrazine to be used in the sodium ion batteries to meet the energy storage requirements of tomorrow. Pyrazine is studied as a possible anode material for bio-batteries, lithium-ion, and sodium ion batteries due to its broad set of useful properties such as ease of synthesis, low cost, ability to be charge-discharge cycled, and stability in the electrolyte. The heteroatom doped-pyrazine with atoms of boron, fluorine, phosphorous, and sulphur as an anode in sodium ion batteries has improved the stability and intercalation of sodium ions at the anode. The longest bond observed between sodium ion and sulphur-doped pyrazine at 2.034 A. The electronic charge is improved and further enhanced by the presence of highly electronegative atoms such as fluorine and bromine in an already electron-Attracting pyrazine compound. The highest adsorption energy is observed for the boron-doped pyrazine at-2.735 eV. The electron-deficient sites present in fluorine and bromine help in improving the electronic storage of the sodium ion batteries. A mismatch is observed between the adsorption energy and bond length in pyrazine doped with fluorine and phosphorus. |
Persistent Identifier | http://hdl.handle.net/10722/303771 |
ISSN | 2023 Impact Factor: 0.7 2023 SCImago Journal Rankings: 0.230 |
ISI Accession Number ID |
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Zaidi, S. Z.J. | - |
dc.contributor.author | Raza, M. | - |
dc.contributor.author | Hassan, S. | - |
dc.contributor.author | Harito, C. | - |
dc.contributor.author | Walsh, F. C. | - |
dc.date.accessioned | 2021-09-15T08:25:59Z | - |
dc.date.available | 2021-09-15T08:25:59Z | - |
dc.date.issued | 2021 | - |
dc.identifier.citation | Journal of New Materials for Electrochemical Systems, 2021, v. 24, n. 1, p. 1-8 | - |
dc.identifier.issn | 1480-2422 | - |
dc.identifier.uri | http://hdl.handle.net/10722/303771 | - |
dc.description.abstract | Lithium ion batteries cannot satisfy increasing demand for energy storage. A range of complementary batteries are needed which are environmentally acceptable, of moderate cost and easy to manufacture/recycle. In this case, we have chosen pyrazine to be used in the sodium ion batteries to meet the energy storage requirements of tomorrow. Pyrazine is studied as a possible anode material for bio-batteries, lithium-ion, and sodium ion batteries due to its broad set of useful properties such as ease of synthesis, low cost, ability to be charge-discharge cycled, and stability in the electrolyte. The heteroatom doped-pyrazine with atoms of boron, fluorine, phosphorous, and sulphur as an anode in sodium ion batteries has improved the stability and intercalation of sodium ions at the anode. The longest bond observed between sodium ion and sulphur-doped pyrazine at 2.034 A. The electronic charge is improved and further enhanced by the presence of highly electronegative atoms such as fluorine and bromine in an already electron-Attracting pyrazine compound. The highest adsorption energy is observed for the boron-doped pyrazine at-2.735 eV. The electron-deficient sites present in fluorine and bromine help in improving the electronic storage of the sodium ion batteries. A mismatch is observed between the adsorption energy and bond length in pyrazine doped with fluorine and phosphorus. | - |
dc.language | eng | - |
dc.relation.ispartof | Journal of New Materials for Electrochemical Systems | - |
dc.subject | DFT | - |
dc.subject | bio-batteries | - |
dc.subject | sodium ion batteries | - |
dc.title | A DFT Study of Heteroatom Doped-Pyrazine as an Anode in Sodium ion Batteries | - |
dc.type | Article | - |
dc.description.nature | link_to_OA_fulltext | - |
dc.identifier.doi | 10.14447/jnmes.v24i1.a01 | - |
dc.identifier.scopus | eid_2-s2.0-85104271813 | - |
dc.identifier.volume | 24 | - |
dc.identifier.issue | 1 | - |
dc.identifier.spage | 1 | - |
dc.identifier.epage | 8 | - |
dc.identifier.isi | WOS:000636688800001 | - |