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Bergfelt, A., Hernández, G., Mogensen, R., Lacey, M. J., Mindemark, J., Brandell, D. & Bowden, T. M. (2020). A Mechanical Robust yet highly Conductive Diblock Copolymer-based Solid Polymer Electrolyte for Room Temperature Structural Battery Applications. ACS Applied Polymer Materials, 2(2), 939-948
Open this publication in new window or tab >>A Mechanical Robust yet highly Conductive Diblock Copolymer-based Solid Polymer Electrolyte for Room Temperature Structural Battery Applications
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2020 (English)In: ACS Applied Polymer Materials, ISSN 2637-6105, Vol. 2, no 2, p. 939-948Article in journal (Refereed) Published
Abstract [en]

In this paper we present a solid polymer electrolyte (SPE) that uniquely combines ionic conductivity and mechanical robustness. This is achieved with a diblock copolymer poly(benzyl methacrylate)-poly(ε-caprolactone-r-trimethylene carbonate). The SPE with 16.7 wt% lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) showed the highest ionic conductivity (9.1×10−6 S cm−1 at 30 °C) and apparent transference number (T+) of 0.64 ± 0.04. Due to the employment of the benzyl methacrylate hard-block, this SPE is mechanically robust with a storage modulus (E') of 0.2 GPa below 40 °C, similar to polystyrene, thus making it a suitable material also for load-bearing constructions. The cell Li|SPE|LiFePO4 is able to cycle reliably at 30 °C for over 300 cycles. The promising mechanical properties, desired for compatibility with Li-metal, together with the fact that BCT is a highly reliable electrolyte material makes this SPE an excellent candidate for next-generation all-solid-state batteries.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2020
Keywords
block copolymer, solid polymer electrolyte, lithium-ion battery, structural battery, solid-state battery
National Category
Polymer Chemistry
Identifiers
urn:nbn:se:uu:diva-340855 (URN)10.1021/acsapm.9b01142 (DOI)000514258700088 ()
Funder
Swedish Energy Agency, 40466-1EU, European Research Council, 771777 FUN POLYSTORE
Available from: 2018-02-04 Created: 2018-02-04 Last updated: 2020-04-02Bibliographically approved
Kotronia, A., Asfaw, H. D., Tai, C.-W., Edström, K. & Brandell, D. (2020). Catalytically graphitized freestanding carbon foams for 3D Li-ion microbatteries. Journal of Power Sources Advances, 1, 100002
Open this publication in new window or tab >>Catalytically graphitized freestanding carbon foams for 3D Li-ion microbatteries
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2020 (English)In: Journal of Power Sources Advances, ISSN 2666-2485, Vol. 1, p. 100002-Article in journal (Refereed) Published
Abstract [en]

A long-range graphitic ordering in carbon anodes is desirable since it facilitates Li+ transport within the structure and minimizes irreversible capacity loss. This is of vital concern in porous carbon electrodes that exhibit high surface areas and porosity, and are used in 3D microbatteries. To date, it remains a challenge to graphitize carbon structures with extensive microporosity, since the two properties are considered to be mutually exclusive. In this article, carbon foams with enhanced graphitic ordering are successfully synthesized, while maintaining their bicontinuous porous microstructures. The carbon foams are synthesized from high internal phase emulsion-templated polymers, carbonized at 1000 °C and subsequently graphitized at 2200 °C. The key to enhancing the graphitization of the bespoke carbon foams is the incorporation of Ca- and Mg-based salts at early stages in the synthesis. The carbon foams graphitized in the presence of these salts exhibit higher gravimetric capacities when cycled at a specific current of 10 mA g−1 (140 mAh g−1) compared to a reference foam (105 mAh g−1), which amounts to 33% increase.

Keywords
Emulsion, Polymer, Carbon, Graphitic foam, Three-dimensional, Li-ion battery
National Category
Materials Chemistry
Research subject
Chemistry with specialization in Materials Chemistry
Identifiers
urn:nbn:se:uu:diva-404646 (URN)10.1016/j.powera.2020.100002 (DOI)
Funder
Swedish Energy Agency, 2015-009549StandUp
Available from: 2020-02-25 Created: 2020-02-25 Last updated: 2020-03-10Bibliographically approved
Ershadi, M., Javanbakht, M., Mozaffari, S. A., Brandell, D., Lee, M.-T. & Zahiri, B. (2020). Facile stitching of graphene oxide nanosheets with ethylenediamine as three dimensional anode material for lithium-ion battery. Journal of Alloys and Compounds, 818, Article ID 152912.
Open this publication in new window or tab >>Facile stitching of graphene oxide nanosheets with ethylenediamine as three dimensional anode material for lithium-ion battery
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2020 (English)In: Journal of Alloys and Compounds, ISSN 0925-8388, E-ISSN 1873-4669, Vol. 818, article id 152912Article in journal (Refereed) Published
Abstract [en]

In this study, we employed an efficient and straightforward synthesis method for the functionalization and stitching of graphene oxide (GO) sheets with ethylenediamine (EDA). 3-D-structured GO-EDA was prepared by low reduction of the oxygen-containing functional groups of GO. The EDA was used as a nitrogen source to create the nitrogen-doped graphene (N-graphene), as well as a factor to control the self-assembly of graphene nanosheets into 3-D structures. The morphology, composition, and covalently grafted functional groups of GO-EDA were investigated by FT-IR and Raman spectroscopy, X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), Scanning electron microscopy (SEM), Transmission electron microscopy (TEM), and various electrochemical techniques. GO-EDA exhibits a layered structure resembling graphite, with an enhanced d-spacing of 0.373 nm compared with graphite (0.348 nm). The results showed that the porous channels of the synthesized GO-EDA facilitate the efficient transportation of lithium ions through the electrolyte-filled channels. The first discharge and charge showed specific capacities of 830.34 mAh g(-1) and 664 mAh g(-1), respectively at the current density of 100 mA g(-1), corresponding to an initial coulombic efficiency of ca. similar to 80%; superior to the GO reference (27.8%). Moreover, GO-EDA displayed improve cycling stability (maintaining a reversible capacity of similar to 300 mAh g(-1) at 200 mA g(-1) after 100 cycles). The improved electrochemical operation was ascribed to enhanced ion (Li+) transport within the graphitic layers by the increased d-spacing due to the inserted functional groups. 

Place, publisher, year, edition, pages
ELSEVIER SCIENCE SA, 2020
Keywords
Lithium-ion batteries (LIBs), Graphene-based anode materials, Ethylenediamine, Functionalized graphene oxide
National Category
Materials Chemistry
Identifiers
urn:nbn:se:uu:diva-403256 (URN)10.1016/j.jallcom.2019.152912 (DOI)000506166900062 ()
Available from: 2020-01-27 Created: 2020-01-27 Last updated: 2020-01-27Bibliographically approved
Ebadi, M., Eriksson, T., Mandal, P., Costa, L. T., Araujo, C. M., Mindemark, J. & Brandell, D. (2020). Restricted Ion Transport by Plasticizing Side Chains in Polycarbonate-Based Solid Electrolytes. Macromolecules, 53(3), 764-774
Open this publication in new window or tab >>Restricted Ion Transport by Plasticizing Side Chains in Polycarbonate-Based Solid Electrolytes
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2020 (English)In: Macromolecules, ISSN 0024-9297, E-ISSN 1520-5835, Vol. 53, no 3, p. 764-774Article in journal (Refereed) Published
Abstract [en]

Increasing the ionic conductivity has for decades been an overriding goal in the development of solid polymer electrolytes. According to fundamental theories on ion transport mechanisms in polymers, the ionic conductivity is strongly correlated to free volume and segmental mobility of the polymer for the conventional transport processes. Therefore, incorporating plasticizing side chains onto the main chain of the polymer host often appears as a clear-cut strategy to improve the ionic conductivity of the system through lowering of the glass transition temperature (T-g) This intended correlation between Tg and ionic conductivity is, however, not consistently observed in practice. The aim of this study is therefore to elucidate this interplay between segmental mobility and polymer structure in polymer electrolyte systems comprising plasticizing side chains. To this end, we utilize the synthetic versatility of the ion-conductive poly(trimethylene carbonate) (PTMC) platform. Two types of host polymers with side chains added to a PTMC backbone are employed, and the resulting electrolytes are investigated together with the side chain-free analogue both by experiment and with molecular dynamics (MD) simulations. The results show that while added side chains do indeed lead to a lower Tg, the total ionic conductivity is highest in the host matrix without side chains. It was seen in the MD simulations that while side chains promote ionic mobility associated with the polymer chain, the more efficient interchain hopping transport mechanism occurs with a higher probability in the system without side chains. This is connected to a significantly higher solvation site diversity for the Li+ ions in the side-chain-free system, providing better conduction paths. These results strongly indicate that the side chains in fact restrict the mobility of the Li+ ions in the polymer hosts.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC, 2020
National Category
Polymer Chemistry
Identifiers
urn:nbn:se:uu:diva-407499 (URN)10.1021/acs.macromol.9b01912 (DOI)000513299100003 ()32089567 (PubMedID)
Funder
Swedish Energy Agency, 39036-1StandUpEU, European Research Council, 771777
Available from: 2020-03-26 Created: 2020-03-26 Last updated: 2020-03-26Bibliographically approved
Chien, Y.-C., Menon, A. S., Brant, W., Brandell, D. & Lacey, M. (2020). Simultaneous Monitoring of Crystalline Active Materials and Resistance Evolution in Lithium-Sulfur Batteries. Journal of the American Chemical Society, 142(3), 1449-1456
Open this publication in new window or tab >>Simultaneous Monitoring of Crystalline Active Materials and Resistance Evolution in Lithium-Sulfur Batteries
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2020 (English)In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 142, no 3, p. 1449-1456Article in journal (Refereed) Published
Abstract [en]

Operando X-ray diffraction (XRD) is a valuable tool for studying secondary battery materials as it allows for the direct correlation of electrochemical behavior with structural changes of crystalline active materials. This is especially true for the lithium-sulfur chemistry, in which energy storage capability depends on the complex growth and dissolution kinetics of lithium sulfide (Li2S) and sulfur (S-8) during discharge and charge, respectively. In this work, we present a novel development of this method through combining operando XRD with simultaneous and continuous resistance measurement using an intermittent current interruption (ICI) method. We show that a coefficient of diffusion resistance, which reflects the transport properties in the sulfur/carbon composite electrode, can be determined from analysis of each current interruption. Its relationship to the established Warburg impedance model is validated theoretically and experimentally. We also demonstrate for an optimized electrode formulation and cell construction that the diffusion resistance increases sharply at the discharge end point, which is consistent with the blocking of pores in the carbon host matrix. The combination of XRD with ICI allows for a direct correlation of structural changes with not only electrochemical properties but also energy loss processes at a nonequilibrium state and, therefore, is a valuable technique for the study of a wide range of energy storage chemistries.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC, 2020
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-407127 (URN)10.1021/jacs.9b11500 (DOI)000509425600042 ()31889440 (PubMedID)
Funder
Swedish Energy Agency, 42762-1Swedish Energy Agency, 42031-1Swedish Foundation for Strategic Research
Available from: 2020-03-20 Created: 2020-03-20 Last updated: 2020-03-20Bibliographically approved
Hakim, C., Sabi, N., Ma, L. A., Dahbi, M., Brandell, D., Edström, K., . . . Younesi, R. (2020). Understanding the redox process upon electrochemical cycling of the P2-Na0.78Co1/2Mn1/3Ni1/6O2 electrode material for sodium-ion batteries. COMMUNICATIONS CHEMISTRY, 3, Article ID 9.
Open this publication in new window or tab >>Understanding the redox process upon electrochemical cycling of the P2-Na0.78Co1/2Mn1/3Ni1/6O2 electrode material for sodium-ion batteries
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2020 (English)In: COMMUNICATIONS CHEMISTRY, ISSN 2399-3669, Vol. 3, article id 9Article in journal (Refereed) Published
Abstract [en]

The inclusion of nickel and manganese in layered sodium metal oxide cathodes for sodium ion batteries is known to improve stability, but the redox behaviour at high voltage is poorly understood. Here in situ X-ray spectroscopy studies show that the redox behaviour of oxygen anions can account for an increase in specific capacity at high voltages. Rechargeable sodium-ion batteries have recently attracted renewed interest as an alternative to Li-ion batteries for electric energy storage applications, because of the low cost and wide availability of sodium resources. Thus, the electrochemical energy storage community has been devoting increased attention to designing new cathode materials for sodium-ion batteries. Here we investigate P2- Na0.78Co1/2Mn1/3Ni1/6O2 as a cathode material for sodium ion batteries. The main focus is to understand the mechanism of the electrochemical performance of this material, especially differences observed in redox reactions at high potentials. Between 4.2 V and 4.5 V, the material delivers a reversible capacity which is studied in detail using advanced analytical techniques. In situ X-ray diffraction reveals the reversibility of the P2-type structure of the material. Combined soft X-ray absorption spectroscopy and resonant inelastic X-ray scattering demonstrates that Na deintercalation at high voltages is charge compensated by formation of localized electron holes on oxygen atoms.

Place, publisher, year, edition, pages
NATURE PUBLISHING GROUP, 2020
National Category
Materials Chemistry
Identifiers
urn:nbn:se:uu:diva-406713 (URN)10.1038/s42004-020-0257-6 (DOI)000511399600001 ()
Funder
Swedish Research Council, 2017-05466StandUp
Available from: 2020-03-13 Created: 2020-03-13 Last updated: 2020-03-13Bibliographically approved
Li, Z., Mindemark, J., Brandell, D. & Tominaga, Y. (2019). A concentrated poly(ethylene carbonate)/poly(trimethylene carbonate) blend electrolyte for all-solid-state Li battery. Polymer journal, 51(8), 753-760
Open this publication in new window or tab >>A concentrated poly(ethylene carbonate)/poly(trimethylene carbonate) blend electrolyte for all-solid-state Li battery
2019 (English)In: Polymer journal, ISSN 0032-3896, E-ISSN 1349-0540, Vol. 51, no 8, p. 753-760Article in journal (Refereed) Published
Abstract [en]

Electrochemical and ion-transport properties of polymer blend electrolytes comprising poly(ethylene carbonate) (PEC), poly (trimethylene carbonate) (PTMC) and lithium bis(fluorosulfonyl) imide (LiFSI) were studied in this work, and the electrolyte with the best blend composition was applied in all-solid-state Li batteries. The ionic conductivity of both PEC and PTMC single-polymer electrolytes increased with increasing Li salt concentration. All PEC and PTMC blend electrolytes show ionic conductivities on the order of 10(-5) S cm(-1) at 50 degrees C, and the ionic conductivities increase slightly with increasing PEC contents. The PEC6PTMC4-LiFSI 150 mol% electrolyte demonstrated better Li/electrolyte electrochemical and interfacial stability than that of PEC and PTMC single-polymer electrolytes and maintained a polarization as low as 5 mV for up to 200 h during Li metal plating and stripping. A Li vertical bar SPE vertical bar LFP cell with the PEC6PTMC4-LiFSI 150 mol% electrolyte exhibited reversible charge/discharge capacities close to 150 mAh g(-1) at 50 degrees C and a C/10 rate, which is 88% of the theoretical value (170 mAh g(-1)).

Place, publisher, year, edition, pages
NATURE PUBLISHING GROUP, 2019
National Category
Inorganic Chemistry
Identifiers
urn:nbn:se:uu:diva-392567 (URN)10.1038/s41428-019-0184-5 (DOI)000478790200005 ()
Funder
StandUp
Available from: 2019-09-10 Created: 2019-09-10 Last updated: 2019-09-10Bibliographically approved
Ebadi, M., Marchiori, C., Mindemark, J., Brandell, D. & Araujo, C. M. (2019). Assessing structure and stability of polymer/lithium-metal interfaces from first-principles calculations. Journal of Materials Chemistry A, 7(14), 8394-8404
Open this publication in new window or tab >>Assessing structure and stability of polymer/lithium-metal interfaces from first-principles calculations
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2019 (English)In: Journal of Materials Chemistry A, ISSN 2050-7488, Vol. 7, no 14, p. 8394-8404Article in journal (Refereed) Published
Abstract [en]

Solid polymer electrolytes (SPEs) are promising candidates for Li metal battery applications, but the interface between these two categories of materials has so far been studied only to a limited degree. A better understanding of interfacial phenomena, primarily polymer degradation, is essential for improving battery performance. The aim of this study is to get insights into atomistic surface interaction and the early stages of solid electrolyte interphase formation between ionically conductive SPE host polymers and the Li metal electrode. A range of SPE candidates are studied, representative of major host material classes: polyethers, polyalcohols, polyesters, polycarbonates, polyamines and polynitriles. Density functional theory (DFT) calculations are carried out to study the stability and the electronic structure of such polymer/Li interfaces. The adsorption energies indicated a stronger adhesion to Li metal of polymers with ester/carbonate and nitrile functional groups. Together with a higher charge redistribution, a higher reactivity of these polymers is predicted as compared to the other electrolyte hosts. Products such as alkoxides and CO are obtained from the degradation of ester- and carbonate-based polymers by AIMD simulations, in agreement with experimental studies. Analogous to low-molecular-weight organic carbonates, decomposition pathways through C-carbonyl-O-ethereal and C-ethereal-O-ethereal bond cleavage can be assumed, with carbonate-containing fragments being thermodynamically favorable.

Place, publisher, year, edition, pages
ROYAL SOC CHEMISTRY, 2019
National Category
Materials Chemistry
Identifiers
urn:nbn:se:uu:diva-382550 (URN)10.1039/c8ta12147h (DOI)000464414200040 ()
Funder
Swedish Energy Agency, 39036-1Swedish Research Council, 621-2014-5984EU, European Research Council, 771777Carl Tryggers foundation
Available from: 2019-05-10 Created: 2019-05-10 Last updated: 2019-08-05Bibliographically approved
Franco, A. A., Rucci, A., Brandell, D., Frayret, C., Gaberscek, M., Jankowski, P. & Johansson, P. (2019). Boosting Rechargeable Batteries R&D by Multiscale Modeling: Myth or Reality?. Chemical Reviews, 119(7), 4569-4627
Open this publication in new window or tab >>Boosting Rechargeable Batteries R&D by Multiscale Modeling: Myth or Reality?
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2019 (English)In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 119, no 7, p. 4569-4627Article, review/survey (Refereed) Published
Abstract [en]

This review addresses concepts, approaches, tools, and outcomes of multiscale modeling used to design and optimize the current and next generation rechargeable battery cells. Different kinds of multiscale models are discussed and demystified with a particular emphasis on methodological aspects. The outcome is compared both to results of other modeling strategies as well as to the vast pool of experimental data available. Finally, the main challenges remaining and future developments are discussed.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC, 2019
National Category
Materials Chemistry
Identifiers
urn:nbn:se:uu:diva-383051 (URN)10.1021/acs.chemrev.8b00239 (DOI)000464768900002 ()30859816 (PubMedID)
Funder
EU, Horizon 2020, 772873EU, Horizon 2020, 686163Swedish Energy Agency, 37671-1
Available from: 2019-05-13 Created: 2019-05-13 Last updated: 2019-05-13Bibliographically approved
Aktekin, B., Valvo, M., Smith, R. I., Sörby, M. H., Marzano, F. L., Zipprich, W., . . . Brant, W. (2019). Cation Ordering and Oxygen Release in LiNi0.5-xMn1.5+xO4-y (LNMO): In Situ Neutron Diffraction and Performance in Li Ion Full Cells. ACS APPLIED ENERGY MATERIALS, 2(5), 3323-3335
Open this publication in new window or tab >>Cation Ordering and Oxygen Release in LiNi0.5-xMn1.5+xO4-y (LNMO): In Situ Neutron Diffraction and Performance in Li Ion Full Cells
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2019 (English)In: ACS APPLIED ENERGY MATERIALS, ISSN 2574-0962, Vol. 2, no 5, p. 3323-3335Article in journal (Refereed) Published
Abstract [en]

Lithium ion cells utilizing LiNi0.5Mn1.5O4 (LNMO) as the positive electrode are prone to fast capacity fading, especially when operated in full cells and at elevated temperatures. The crystal structure of LNMO can adopt a P4(3)32 (cation-ordered) or Fd (3) over barm (disordered) arrangement, and the fading rate of cells is usually mitigated when samples possess the latter structure. However, synthesis conditions leading to disordering also lead to oxygen deficiencies and rock-salt impurities and as a result generate Mn3+. In this study, in situ neutron diffraction was performed on disordered and slightly Mn-rich LNMO samples to follow cation ordering-disordering transformations during heating and cooling. The study shows for the first time that there is not a direct connection between oxygen release and cation disordering, as cation disordering is observed to start prior to oxygen release when the samples are heated in a pure oxygen atmosphere. This result demonstrates that it is possible to tune disordering in LNMO without inducing oxygen deficiencies or forming the rock-salt impurity phase. In the second part of the study, electrochemical testing of samples with different degrees of ordering and oxygen content has been performed in LNMO vertical bar vertical bar LTO (Li4Ti5O12) full cells. The disordered sample exhibits better performance, as has been reported in other studies; however, we observe that all cells behave similarly during the initial period of cycling even when discharged at a 10 C rate, while differences arise only after a period of cycling. Additionally, the differences in fading rate were observed to be time-dependent rather than dependent on the number of cycles. This performance degradation is believed to be related to instabilities in LNMO at higher voltages, that is, in its lower lithiation states. Therefore, it is suggested that future studies should target the individual effects of ordering and oxygen content. It is also suggested that more emphasis during electrochemical testing should be placed on the stability of samples in their delithiated state.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC, 2019
Keywords
high-voltage spinel, neutron diffraction, LNMO, cation ordering, oxygen deficiency
National Category
Materials Chemistry
Identifiers
urn:nbn:se:uu:diva-387975 (URN)10.1021/acsaem.8b02217 (DOI)000469885300040 ()
Funder
Swedish Energy Agency, 42758-1Swedish Energy Agency, 39043-1StandUp
Available from: 2019-06-27 Created: 2019-06-27 Last updated: 2019-07-29Bibliographically approved
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ORCID iD: ORCID iD iconorcid.org/0000-0002-8019-2801

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