dc.contributor.author |
Sayle, TXT
|
|
dc.contributor.author |
Caddeo, F
|
|
dc.contributor.author |
Monama, Nkwe O
|
|
dc.contributor.author |
Kgatwane, KM
|
|
dc.contributor.author |
Ngoepe, PE
|
|
dc.contributor.author |
Sayle, DC
|
|
dc.date.accessioned |
2021-11-19T14:18:40Z |
|
dc.date.available |
2021-11-19T14:18:40Z |
|
dc.date.issued |
2015 |
|
dc.identifier.citation |
Sayle, T., Caddeo, F., Monama, N.O., Kgatwane, K., Ngoepe, P. & Sayle, D. 2015. Origin of electrochemical activity in nano-Li2MnO3; stabilization via a ‘point defect scaffold’. <i>Nanoscale, 3.</i> http://hdl.handle.net/10204/12164 |
en_ZA |
dc.identifier.issn |
2040-3364 |
|
dc.identifier.issn |
2040-3372 |
|
dc.identifier.uri |
DOI https://doi.org/10.1039/C4NR05551A
|
|
dc.identifier.uri |
http://hdl.handle.net/10204/12164
|
|
dc.description.abstract |
Molecular dynamics (MD) simulations of the charging of Li2MnO3 reveal that the reason nanocrystalline-Li2MnO3 is electrochemically active, in contrast to the parent bulk-Li2MnO3, is because in the nanomaterial the tunnels, in which the Li ions reside, are held apart by Mn ions, which act as a pseudo ‘point defect scaffold’. The Li ions are then able to diffuse, via a vacancy driven mechanism, throughout the nanomaterial in all spatial dimensions while the ‘Mn defect scaffold’ maintains the structural integrity of the layered structure during charging. Our findings reveal that oxides, which comprise cation disorder, can be potential candidates for electrodes in rechargeable Li-ion batteries. Moreover, we propose that the concept of a ‘point defect scaffold’ might manifest as a more general phenomenon, which can be exploited to engineer, for example, two or three-dimensional strain within a host material and can be fine-tuned to optimize properties, such as ionic conductivity. |
en_US |
dc.format |
Abstract |
en_US |
dc.language.iso |
en |
en_US |
dc.relation.uri |
https://pubs.rsc.org/en/content/articlelanding/2015/nr/c4nr05551a |
en_US |
dc.source |
Nanoscale, 3 |
en_US |
dc.subject |
Li-ion batteries |
en_US |
dc.subject |
Molecular dynamics |
en_US |
dc.title |
Origin of electrochemical activity in nano-Li2MnO3; stabilization via a ‘point defect scaffold’ |
en_US |
dc.type |
Article |
en_US |
dc.description.pages |
14pp |
en_US |
dc.description.note |
© The Royal Society of Chemistry 2015. Due to copyright restrictions, the attached PDF file only contains the abstract of the full text item. For access to the full text item, please consult the publisher's website: https://pubs.rsc.org/en/content/articlelanding/2015/nr/c4nr05551a |
en_US |
dc.description.cluster |
National Integrated Cyber InfraStructure |
en_US |
dc.description.impactarea |
CHPC |
en_US |
dc.identifier.apacitation |
Sayle, T., Caddeo, F., Monama, N. O., Kgatwane, K., Ngoepe, P., & Sayle, D. (2015). Origin of electrochemical activity in nano-Li2MnO3; stabilization via a ‘point defect scaffold’. <i>Nanoscale, 3</i>, http://hdl.handle.net/10204/12164 |
en_ZA |
dc.identifier.chicagocitation |
Sayle, TXT, F Caddeo, Nkwe O Monama, KM Kgatwane, PE Ngoepe, and DC Sayle "Origin of electrochemical activity in nano-Li2MnO3; stabilization via a ‘point defect scaffold’." <i>Nanoscale, 3</i> (2015) http://hdl.handle.net/10204/12164 |
en_ZA |
dc.identifier.vancouvercitation |
Sayle T, Caddeo F, Monama NO, Kgatwane K, Ngoepe P, Sayle D. Origin of electrochemical activity in nano-Li2MnO3; stabilization via a ‘point defect scaffold’. Nanoscale, 3. 2015; http://hdl.handle.net/10204/12164. |
en_ZA |
dc.identifier.ris |
TY - Article
AU - Sayle, TXT
AU - Caddeo, F
AU - Monama, Nkwe O
AU - Kgatwane, KM
AU - Ngoepe, PE
AU - Sayle, DC
AB - Molecular dynamics (MD) simulations of the charging of Li2MnO3 reveal that the reason nanocrystalline-Li2MnO3 is electrochemically active, in contrast to the parent bulk-Li2MnO3, is because in the nanomaterial the tunnels, in which the Li ions reside, are held apart by Mn ions, which act as a pseudo ‘point defect scaffold’. The Li ions are then able to diffuse, via a vacancy driven mechanism, throughout the nanomaterial in all spatial dimensions while the ‘Mn defect scaffold’ maintains the structural integrity of the layered structure during charging. Our findings reveal that oxides, which comprise cation disorder, can be potential candidates for electrodes in rechargeable Li-ion batteries. Moreover, we propose that the concept of a ‘point defect scaffold’ might manifest as a more general phenomenon, which can be exploited to engineer, for example, two or three-dimensional strain within a host material and can be fine-tuned to optimize properties, such as ionic conductivity.
DA - 2015
DB - ResearchSpace
DP - CSIR
J1 - Nanoscale, 3
KW - Li-ion batteries
KW - Molecular dynamics
LK - https://researchspace.csir.co.za
PY - 2015
SM - 2040-3364
SM - 2040-3372
T1 - Origin of electrochemical activity in nano-Li2MnO3; stabilization via a ‘point defect scaffold’
TI - Origin of electrochemical activity in nano-Li2MnO3; stabilization via a ‘point defect scaffold’
UR - http://hdl.handle.net/10204/12164
ER -
|
en_ZA |
dc.identifier.worklist |
25109 |
en_US |