Enhanced Electrochemical Property of Li1.2−xNaxMn0.54Ni0.13Co0.13O2 Cathode Material for the New Optoelectronic Devices
The Li-rich Mn-based oxide Li1.2Mn0.54Ni0.13Co0.13O2 has been extensively studied as a cathode material of the battery module for new optoelectronic devices. To improve and enhance the electrochemical performance, sodium doping is one of the effective approaches. According to the density functional...
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doaj-02710e3ca1724b98bc59184f87309d842021-06-16T04:39:15ZengFrontiers Media S.A.Frontiers in Physics2296-424X2021-06-01910.3389/fphy.2021.690661690661Enhanced Electrochemical Property of Li1.2−xNaxMn0.54Ni0.13Co0.13O2 Cathode Material for the New Optoelectronic DevicesYumei Gao0Yuchong Hui1Hang Yin2College of Electron and Information, University of Electronic Science and Technology of China, Zhongshan Institute, Zhongshan, ChinaState Key Laboratory of Electronic Thin Films and Integrated Devices, University of Electronic Science and Technology of China, Chengdu, ChinaCollege of Electron and Information, University of Electronic Science and Technology of China, Zhongshan Institute, Zhongshan, ChinaThe Li-rich Mn-based oxide Li1.2Mn0.54Ni0.13Co0.13O2 has been extensively studied as a cathode material of the battery module for new optoelectronic devices. To improve and enhance the electrochemical performance, sodium doping is one of the effective approaches. According to the density functional theory of first-principles, the band gap, partial density of states, lithiation formation energy, electron density difference, and potential energy of electrons for Li1.2−xNaxMn0.54Ni0.13Co0.13O2 were simulated with Materials Studio, Nanodcal, and Matlab. When the sodium doping amount x = 0.10 mol, simulations show that Li1.2−xNaxMn0.54Ni0.13Co0.13O2 has a better conductivity. The potential maps of Li1.2−xNaxMn0.54Ni0.13Co0.13O2 obtained in Matlab demonstrate that the potential barrier is lower and the rate capability is enhanced after sodium doping. Results of analyses and calculations agree with the experimental result of Chaofan Yang’s group. This theoretical method could be a great avenue for the investigation of the battery application of new optoelectronic devices. Also, our findings could give some theoretical guidance for the subsequent electrochemical performance study on doping in the field of lithium-ion batteries.https://www.frontiersin.org/articles/10.3389/fphy.2021.690661/fulldensity functional theoryelectrochemical performanceLi12-xNaxMn054Ni013Co013O2optoelectronic devicecathode material |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Yumei Gao Yuchong Hui Hang Yin |
spellingShingle |
Yumei Gao Yuchong Hui Hang Yin Enhanced Electrochemical Property of Li1.2−xNaxMn0.54Ni0.13Co0.13O2 Cathode Material for the New Optoelectronic Devices Frontiers in Physics density functional theory electrochemical performance Li12-xNaxMn054Ni013Co013O2 optoelectronic device cathode material |
author_facet |
Yumei Gao Yuchong Hui Hang Yin |
author_sort |
Yumei Gao |
title |
Enhanced Electrochemical Property of Li1.2−xNaxMn0.54Ni0.13Co0.13O2 Cathode Material for the New Optoelectronic Devices |
title_short |
Enhanced Electrochemical Property of Li1.2−xNaxMn0.54Ni0.13Co0.13O2 Cathode Material for the New Optoelectronic Devices |
title_full |
Enhanced Electrochemical Property of Li1.2−xNaxMn0.54Ni0.13Co0.13O2 Cathode Material for the New Optoelectronic Devices |
title_fullStr |
Enhanced Electrochemical Property of Li1.2−xNaxMn0.54Ni0.13Co0.13O2 Cathode Material for the New Optoelectronic Devices |
title_full_unstemmed |
Enhanced Electrochemical Property of Li1.2−xNaxMn0.54Ni0.13Co0.13O2 Cathode Material for the New Optoelectronic Devices |
title_sort |
enhanced electrochemical property of li1.2−xnaxmn0.54ni0.13co0.13o2 cathode material for the new optoelectronic devices |
publisher |
Frontiers Media S.A. |
series |
Frontiers in Physics |
issn |
2296-424X |
publishDate |
2021-06-01 |
description |
The Li-rich Mn-based oxide Li1.2Mn0.54Ni0.13Co0.13O2 has been extensively studied as a cathode material of the battery module for new optoelectronic devices. To improve and enhance the electrochemical performance, sodium doping is one of the effective approaches. According to the density functional theory of first-principles, the band gap, partial density of states, lithiation formation energy, electron density difference, and potential energy of electrons for Li1.2−xNaxMn0.54Ni0.13Co0.13O2 were simulated with Materials Studio, Nanodcal, and Matlab. When the sodium doping amount x = 0.10 mol, simulations show that Li1.2−xNaxMn0.54Ni0.13Co0.13O2 has a better conductivity. The potential maps of Li1.2−xNaxMn0.54Ni0.13Co0.13O2 obtained in Matlab demonstrate that the potential barrier is lower and the rate capability is enhanced after sodium doping. Results of analyses and calculations agree with the experimental result of Chaofan Yang’s group. This theoretical method could be a great avenue for the investigation of the battery application of new optoelectronic devices. Also, our findings could give some theoretical guidance for the subsequent electrochemical performance study on doping in the field of lithium-ion batteries. |
topic |
density functional theory electrochemical performance Li12-xNaxMn054Ni013Co013O2 optoelectronic device cathode material |
url |
https://www.frontiersin.org/articles/10.3389/fphy.2021.690661/full |
work_keys_str_mv |
AT yumeigao enhancedelectrochemicalpropertyofli12xnaxmn054ni013co013o2cathodematerialforthenewoptoelectronicdevices AT yuchonghui enhancedelectrochemicalpropertyofli12xnaxmn054ni013co013o2cathodematerialforthenewoptoelectronicdevices AT hangyin enhancedelectrochemicalpropertyofli12xnaxmn054ni013co013o2cathodematerialforthenewoptoelectronicdevices |
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1721375454111203328 |