First-Principle Insights Into Molecular Design for High-Voltage Organic Electrode Materials for Mg Based Batteries

Low cost, scalability, potentially high energy density, and sustainability make organic magnesium (ion) battery (OMB) technologies a promising alternative to other rechargeable metal-ion battery solutions such as secondary lithium ion batteries (LIB). However, most reported OMB cathode materials hav...
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Autor*in:	Johann Lüder [verfasserIn] Sergei Manzhos [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2020

Schlagwörter:	magnesium battery ab initio modeling organic cathode material rational design DFT molecular design

Übergeordnetes Werk:	In: Frontiers in Chemistry - Frontiers Media S.A., 2014, 8(2020)
Übergeordnetes Werk:	volume:8 ; year:2020

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc

DOI / URN:	10.3389/fchem.2020.00083

Katalog-ID:	DOAJ039790592

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spelling	10.3389/fchem.2020.00083 doi (DE-627)DOAJ039790592 (DE-599)DOAJaf8222722df24d18a3d5d443cb372f30 DE-627 ger DE-627 rakwb eng QD1-999 Johann Lüder verfasserin aut First-Principle Insights Into Molecular Design for High-Voltage Organic Electrode Materials for Mg Based Batteries 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Low cost, scalability, potentially high energy density, and sustainability make organic magnesium (ion) battery (OMB) technologies a promising alternative to other rechargeable metal-ion battery solutions such as secondary lithium ion batteries (LIB). However, most reported OMB cathode materials have limited performance due to, in particular, low voltages often smaller than 2 V vs. Mg2+/Mg and/or low specific capacities compared to other competing battery technologies, e.g., LIB or sodium ion batteries. While the structural diversity of organic compounds and the large amount of possible chemical modifications potentially allow designing high voltage/capacity OMB electrode materials, the large search space requires efficient exploration of potential molecular-based electrode materials by rational design strategies on an atomistic scale. By means of density functional theory (DFT) calculations, we provide insights into possible strategies to increase the voltage by changes in electronic states via functionalization, by strain, and by coordination environment of Mg cations. A systematic analysis of these effects is performed on explanatory systems derived from selected prototypical building blocks: five- and six-membered rings with redox-active groups. We demonstrate that voltage increase by direct bandstructure modulation is limited, that strain on the molecular scale can in principle be used to modulate the voltage curve and that the coordination/chemical environment can play an important role to increase the voltage in OMB. We propose molecular structures that could provide voltages for Mg insertion in excess of 3 V. magnesium battery ab initio modeling organic cathode material rational design DFT molecular design Chemistry Sergei Manzhos verfasserin aut In Frontiers in Chemistry Frontiers Media S.A., 2014 8(2020) (DE-627)742224538 (DE-600)2711776-5 22962646 nnns volume:8 year:2020 https://doi.org/10.3389/fchem.2020.00083 kostenfrei https://doaj.org/article/af8222722df24d18a3d5d443cb372f30 kostenfrei https://www.frontiersin.org/article/10.3389/fchem.2020.00083/full kostenfrei https://doaj.org/toc/2296-2646 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2003 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 8 2020
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topic_facet	magnesium battery ab initio modeling organic cathode material rational design DFT molecular design Chemistry
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authorswithroles_txt_mv	Johann Lüder @@aut@@ Sergei Manzhos @@aut@@
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callnumber-first	Q - Science
author	Johann Lüder
spellingShingle	Johann Lüder misc QD1-999 misc magnesium battery misc ab initio modeling misc organic cathode material misc rational design misc DFT misc molecular design misc Chemistry First-Principle Insights Into Molecular Design for High-Voltage Organic Electrode Materials for Mg Based Batteries
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topic_title	QD1-999 First-Principle Insights Into Molecular Design for High-Voltage Organic Electrode Materials for Mg Based Batteries magnesium battery ab initio modeling organic cathode material rational design DFT molecular design
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title	First-Principle Insights Into Molecular Design for High-Voltage Organic Electrode Materials for Mg Based Batteries
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title_full	First-Principle Insights Into Molecular Design for High-Voltage Organic Electrode Materials for Mg Based Batteries
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title_sort	first-principle insights into molecular design for high-voltage organic electrode materials for mg based batteries
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title_auth	First-Principle Insights Into Molecular Design for High-Voltage Organic Electrode Materials for Mg Based Batteries
abstract	Low cost, scalability, potentially high energy density, and sustainability make organic magnesium (ion) battery (OMB) technologies a promising alternative to other rechargeable metal-ion battery solutions such as secondary lithium ion batteries (LIB). However, most reported OMB cathode materials have limited performance due to, in particular, low voltages often smaller than 2 V vs. Mg2+/Mg and/or low specific capacities compared to other competing battery technologies, e.g., LIB or sodium ion batteries. While the structural diversity of organic compounds and the large amount of possible chemical modifications potentially allow designing high voltage/capacity OMB electrode materials, the large search space requires efficient exploration of potential molecular-based electrode materials by rational design strategies on an atomistic scale. By means of density functional theory (DFT) calculations, we provide insights into possible strategies to increase the voltage by changes in electronic states via functionalization, by strain, and by coordination environment of Mg cations. A systematic analysis of these effects is performed on explanatory systems derived from selected prototypical building blocks: five- and six-membered rings with redox-active groups. We demonstrate that voltage increase by direct bandstructure modulation is limited, that strain on the molecular scale can in principle be used to modulate the voltage curve and that the coordination/chemical environment can play an important role to increase the voltage in OMB. We propose molecular structures that could provide voltages for Mg insertion in excess of 3 V.
abstractGer	Low cost, scalability, potentially high energy density, and sustainability make organic magnesium (ion) battery (OMB) technologies a promising alternative to other rechargeable metal-ion battery solutions such as secondary lithium ion batteries (LIB). However, most reported OMB cathode materials have limited performance due to, in particular, low voltages often smaller than 2 V vs. Mg2+/Mg and/or low specific capacities compared to other competing battery technologies, e.g., LIB or sodium ion batteries. While the structural diversity of organic compounds and the large amount of possible chemical modifications potentially allow designing high voltage/capacity OMB electrode materials, the large search space requires efficient exploration of potential molecular-based electrode materials by rational design strategies on an atomistic scale. By means of density functional theory (DFT) calculations, we provide insights into possible strategies to increase the voltage by changes in electronic states via functionalization, by strain, and by coordination environment of Mg cations. A systematic analysis of these effects is performed on explanatory systems derived from selected prototypical building blocks: five- and six-membered rings with redox-active groups. We demonstrate that voltage increase by direct bandstructure modulation is limited, that strain on the molecular scale can in principle be used to modulate the voltage curve and that the coordination/chemical environment can play an important role to increase the voltage in OMB. We propose molecular structures that could provide voltages for Mg insertion in excess of 3 V.
abstract_unstemmed	Low cost, scalability, potentially high energy density, and sustainability make organic magnesium (ion) battery (OMB) technologies a promising alternative to other rechargeable metal-ion battery solutions such as secondary lithium ion batteries (LIB). However, most reported OMB cathode materials have limited performance due to, in particular, low voltages often smaller than 2 V vs. Mg2+/Mg and/or low specific capacities compared to other competing battery technologies, e.g., LIB or sodium ion batteries. While the structural diversity of organic compounds and the large amount of possible chemical modifications potentially allow designing high voltage/capacity OMB electrode materials, the large search space requires efficient exploration of potential molecular-based electrode materials by rational design strategies on an atomistic scale. By means of density functional theory (DFT) calculations, we provide insights into possible strategies to increase the voltage by changes in electronic states via functionalization, by strain, and by coordination environment of Mg cations. A systematic analysis of these effects is performed on explanatory systems derived from selected prototypical building blocks: five- and six-membered rings with redox-active groups. We demonstrate that voltage increase by direct bandstructure modulation is limited, that strain on the molecular scale can in principle be used to modulate the voltage curve and that the coordination/chemical environment can play an important role to increase the voltage in OMB. We propose molecular structures that could provide voltages for Mg insertion in excess of 3 V.
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title_short	First-Principle Insights Into Molecular Design for High-Voltage Organic Electrode Materials for Mg Based Batteries
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