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Xu, Y., Filippov, A., Bhowmick, S., Johansson, P. & Shah, F. U. (2024). Fluorine-Free “Solvent-in-Salt” Sodium Battery Electrolytes: Solvation Structure and Dynamics. Energy Advances
Open this publication in new window or tab >>Fluorine-Free “Solvent-in-Salt” Sodium Battery Electrolytes: Solvation Structure and Dynamics
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2024 (English)In: Energy Advances, E-ISSN 2753-1457Article in journal (Refereed) Accepted
Keywords
fluorine-free, sodium conducting electrolytes, NMR diffusometry, local structure, ion transport
National Category
Materials Chemistry
Research subject
Chemistry of Interfaces
Identifiers
urn:nbn:se:ltu:diva-104259 (URN)10.1039/d4ya00002a (DOI)
Funder
Swedish Research Council, 2020-00969
Note

License full text: CC BY

Available from: 2024-02-12 Created: 2024-02-12 Last updated: 2024-02-12
An, R., Wu, N., Gao, Q., Dong, Y., Laaksonen, A., Shah, F. U., . . . Fuchs, H. (2024). Integrative Studies of Ionic Liquid Interface Layers: Bridging Experiments, Theoretical Models and Simulations. Nanoscale Horizons
Open this publication in new window or tab >>Integrative Studies of Ionic Liquid Interface Layers: Bridging Experiments, Theoretical Models and Simulations
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2024 (English)In: Nanoscale Horizons, ISSN 2055-6756Article in journal (Refereed) Accepted
Abstract [en]

Ionic liquids (ILs) are a class of salts existing in the liquid state below 100 C, possessing low volatility, high thermal stability as well as many highly attractive solvent and electrochemical capabilities, etc., making them highly tunable for a great variety of applications, such as lubricants, electrolytes, and soft functional materials. In many applications, ILs are first either physi- or chemisorbed on a solid surface to successively create more functional materials. The functions of ILs at solid surfaces can differ considerably from those of bulk ILs, mainly due to distinct interfacial layers with tunable structures resulting in new ionic liquid interface layer (ILIL) properties and enhanced performance. Due to an almost infinite number of possible combinations among the cations and anions to form ILs, the diversity of various solid surfaces, as well as different external conditions and stimuli, a detailed molecular-level understanding of their structure–property relationship is of utmost significance for a judicious design of IL–solid interfaces with appropriate properties for task-specific applications. Many experimental techniques, such as atomic force microscopy, surface force apparatus, and so on, have been used for studying the ion structuring of ILIL. Molecular Dynamics simulations have been widely used to investigate the microscopic behavior of the ILIL. To interpret and clarify the IL structure and dynamics as well as to predict their properties, it is always beneficial to combine both experiments and simulations as close as possible. In another theoretical model development to bridge the structure and properties of ILIL with performance, thermodynamic (TD) prediction & property modeling has been demonstrated as an effective tool to add the properties and function of the studied nanomaterials. Herein, we present recent findings from applying the multiscale triangle “experiment–molecular simulation–TD modeling” in the studies of ion structuring of ILs in the vicinity of solid surfaces, as well as how it qualitatively and quantitatively correlates to the overall ILs properties, performance, and function. We introduce the most common techniques behind “experiment–molecular simulation–modeling” and how they are applied for studying the ILIL structuring, and we highlight the possibilities of the ILIL structuring in applications such as lubrication and energy storage.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2024
Keywords
ionic liquids, nanostructure, ionic liquid interface layer, simulation, multiscale modeling, layering, molecular interaction, quantitative
National Category
Physical Chemistry
Research subject
Energy Engineering; Chemistry of Interfaces
Identifiers
urn:nbn:se:ltu:diva-104260 (URN)10.1039/d4nh00007b (DOI)
Funder
Swedish Research Council, 2020-03899The Swedish Foundation for International Cooperation in Research and Higher Education (STINT), CH2019-8287EU, Horizon Europe, 101070976Swedish Research Council, 2018-04133The Kempe Foundations, SMK21-0011Swedish Research Council, 2019-03865EU, Horizon Europe, 101086667
Available from: 2024-02-12 Created: 2024-02-12 Last updated: 2024-02-12
Ahmed, M., Filippov, A., Johansson, P. & Shah, F. U. (2024). Pyrrolidium‐ and Imidazolium‐Based Ionic Liquids and Electrolytes with Flexible Oligoether Anions. ChemPhysChem
Open this publication in new window or tab >>Pyrrolidium‐ and Imidazolium‐Based Ionic Liquids and Electrolytes with Flexible Oligoether Anions
2024 (English)In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641Article in journal (Refereed) Epub ahead of print
Place, publisher, year, edition, pages
John Wiley & Sons, 2024
National Category
Energy Engineering
Research subject
Chemistry of Interfaces
Identifiers
urn:nbn:se:ltu:diva-104277 (URN)10.1002/cphc.202300810 (DOI)
Funder
Swedish Energy Agency, 48194-1
Available from: 2024-02-14 Created: 2024-02-14 Last updated: 2024-02-14
Tatrari, G., Ahmed, M. & Shah, F. U. (2024). Synthesis, thermoelectric and energy storage performance of transition metal oxides composites. Coordination chemistry reviews, 498, Article ID 215470.
Open this publication in new window or tab >>Synthesis, thermoelectric and energy storage performance of transition metal oxides composites
2024 (English)In: Coordination chemistry reviews, ISSN 0010-8545, E-ISSN 1873-3840, Vol. 498, article id 215470Article, review/survey (Refereed) Published
Abstract [en]

Due to their intriguing electronic properties and structural composition, transition metal oxides (TMOs) such as AOx, AxOx, and AxB3-xOx; A, B = Ti, V, Mn, Fe, Co, Ni, Cu, Zn, Mo, W, etc., and their designed composites have tremendous potential in energy storage devices such as supercapacitors (SCs) and metal ion batteries (MIBs). Some outstanding properties of TMOs and their composites for applications as electrode materials in energy storage devices include their high conductivity, charge storage characteristics, doping potential, and composite forming propensity. The significant interactions of TMOs with heteroatoms, conductive polymers, and carbon nanomaterials (CNMs) drastically change the reactive parameters and electrical characteristics. This review covers the most recent advances in TMO research and development, ranging from mechanism design to device performance, with a main focus on essentials such as design, synthesis, manufacturing, and energy-storing properties. The electrochemical pyrolysis, in-situ preparation, solvothermal/hydrothermal approach, and other critical approaches and their implications are also discussed. The synergetic improvement of designed TMO/graphene, TMO/rGO, TMO/heteroatoms, TMO/polymers, TMO/halide/hydride, TMO/Chalcogens through ionic interactions, and investigation of the electrode–electrolyte interfaces have been discussed in detail. In addition, the effect of electrolytes, surface behavior, and performance evaluation parameters on the SC device performance have been included. Furthermore, parameters and models, reliability design and profile lifetime, common mistakes in performance evaluation of SC, and other obstacles and mitigation have been described in depth. Altogether, a well-grasped overview and potential strategies extended from the overall analysis of electrode materials and electrolytes are offered to lift advancement in developing futuristic materials for energy storage applications.

Place, publisher, year, edition, pages
Elsevier, 2024
Keywords
Energy storage, Batteries, Supercapacitors, Transition metals, Cyclic Voltammetry
National Category
Energy Engineering
Research subject
Chemistry of Interfaces
Identifiers
urn:nbn:se:ltu:diva-101529 (URN)10.1016/j.ccr.2023.215470 (DOI)2-s2.0-85173186845 (Scopus ID)
Funder
The Kempe Foundations, (grant number: JCK22-0045)
Note

Validerad;2023;Nivå 2;2023-10-02 (joosat);

Funder: European Union;

Full text license: CC BY

Available from: 2023-10-02 Created: 2023-10-02 Last updated: 2023-11-11Bibliographically approved
Tatrari, G., Tewari, C., Pathak, M., Bhatt, D., Karakoti, M., Pandey, S., . . . Sahoo, N. G. (2023). 3D-graphene hydrogel and tungsten trioxide-MnO2 composite for ultra-high-capacity asymmetric supercapacitors: A comparative study. Journal of Energy Storage, 68, Article ID 107830.
Open this publication in new window or tab >>3D-graphene hydrogel and tungsten trioxide-MnO2 composite for ultra-high-capacity asymmetric supercapacitors: A comparative study
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2023 (English)In: Journal of Energy Storage, ISSN 2352-152X, E-ISSN 2352-1538, Vol. 68, article id 107830Article in journal (Refereed) Published
Place, publisher, year, edition, pages
Elsevier, 2023
National Category
Materials Chemistry
Research subject
Chemistry of Interfaces
Identifiers
urn:nbn:se:ltu:diva-98007 (URN)10.1016/j.est.2023.107830 (DOI)2-s2.0-85161013682 (Scopus ID)
Note

Validerad;2023;Nivå 2;2023-06-08 (hanlid);

Funder: National Mission of Himalayan Studies (NMHS), Kosi Katarmal, India (GBPNI/NMHS-2019-20/MG); Project Sutram DST Delhi, India (DST/TM/WTI/WIC/2K17/82(G)); DST-FIST Delhi, India

Available from: 2023-06-08 Created: 2023-06-08 Last updated: 2023-08-28Bibliographically approved
Bhowmick, S., Ahmed, M., Filippov, A., Loaiza, L. C., Shah, F. U. & Johansson, P. (2023). Ambient Temperature Liquid Salt Electrolytes. Chemical Communications, 59(18), 2620-2623
Open this publication in new window or tab >>Ambient Temperature Liquid Salt Electrolytes
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2023 (English)In: Chemical Communications, ISSN 1359-7345, E-ISSN 1364-548X, Vol. 59, no 18, p. 2620-2623Article in journal (Refereed) Published
Abstract [en]

Alkali metal salts usually have high melting points due to strong electrostatic interactions and solvents are needed to create ambient temperature liquid electrolytes. Here, we report on six phosphate-anion-based alkali metal salts, Li/Na/K, all of which are liquids at room temperature, with glass transition temperatures ranging from −61 to −29 °C, and are thermally stable up to at least 225 °C. While the focus herein is on various physico-chemical properties, these salts also exhibit high anodic stabilities, up to 6 V vs. M/M+ (M = Li/Na/K), and deliver some battery performance – at elevated temperatures as there are severe viscosity limitations at room-temperature. While the battery performance arguably is sub-par, solvent-free electrolytes based on alkali metal salts such as these should pave the way for conceptually different Li/Na/K-batteries, either by refined anion design or by using several salts to create eutectic mixtures.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2023
National Category
Physical Chemistry
Research subject
Chemistry of Interfaces
Identifiers
urn:nbn:se:ltu:diva-95508 (URN)10.1039/d3cc00318c (DOI)36757288 (PubMedID)2-s2.0-85148675900 (Scopus ID)
Funder
Swedish Energy Agency, 48194-1The Kempe Foundations, SMK-1945
Note

Validerad;2023;Nivå 2;2023-03-09 (joosat);

Licens fulltext: CC BY License

Available from: 2023-02-04 Created: 2023-02-04 Last updated: 2023-09-05Bibliographically approved
Ahmed, M., Rao, S. S., Filippov, A., Johansson, P. & Shah, F. U. (2023). Aromatic Heterocyclic Anion Based Ionic Liquids and Electrolytes. Physical Chemistry, Chemical Physics - PCCP, 25(4), 3502-3512
Open this publication in new window or tab >>Aromatic Heterocyclic Anion Based Ionic Liquids and Electrolytes
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2023 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 25, no 4, p. 3502-3512Article in journal (Refereed) Published
Abstract [en]

Five new ionic materials comprising fluorine-free aromatic heterocyclic anions based on pyridine and pyrazine combined with a common n-tetrabutylphosphonium cation, (P4444)+, result in two room temperature ionic liquids (RTILs), one semi-solid, and two organic ionic plastic crystals (OIPCs) with melting points >20 °C. The OIPCs showed a plastic crystalline phase, multiple solid–solid transitions, and plastic crystalline and melt phases. For both the neat RTILs and the Li+ conducting electrolytes, the nature and strength of the ion–ion interactions mainly depend on the position of the nitrogen atom with respect to the carboxylate group in the anions. Furthermore, for the RTILs the ionic conductivity is effected by the electronic structure and flexibility of the ions and the anions diffuse faster than the (P4444)+ cation, but are slowed down in the electrolytes due to the strong electrostatic interactions between the carboxylate group of the anions and the Li+, as shown both experimentally and computationally. Overall, this study describes the effect of structural tuning of aromatic anions on the ion–ion interactions and introduces new ionic materials with promising properties to be used as solid and liquid electrolytes in energy storage devices.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2023
National Category
Physical Chemistry
Research subject
Chemistry of Interfaces
Identifiers
urn:nbn:se:ltu:diva-95154 (URN)10.1039/d2cp05272e (DOI)000912797200001 ()36637119 (PubMedID)2-s2.0-85146281496 (Scopus ID)
Funder
Swedish Energy Agency, 48194-1
Note

Validerad;2023;Nivå 2;2023-02-10 (joosat);

Licens fulltext: CC BY License

Available from: 2023-01-04 Created: 2023-01-04 Last updated: 2023-09-05Bibliographically approved
Tatrari, G., Bhowmick, S., Filippov, A., An, R. & Shah, F. U. (2023). Charge storage performance of a structurally flexible hybrid ionic liquid electrolyte. Energy Storage, Article ID e535.
Open this publication in new window or tab >>Charge storage performance of a structurally flexible hybrid ionic liquid electrolyte
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2023 (English)In: Energy Storage, ISSN 2578-4862, article id e535Article in journal (Refereed) Epub ahead of print
Abstract [en]

The electrochemical and charge storage performance of a fluorine-free structurally flexible hybrid pyrrolidinium-based ionic liquid electrolyte (HILE) in a symmetric graphite-based supercapacitor is thoroughly investigated. The HILE revealed thermal decomposition at above 230°C, a glass transition (Tg) temperature of below −70°C, and ionic conductivity of 0.16 mS cm−1 at 30°C. The chemical and electrochemical properties are investigated using a systematic variable temperature 1H and 31P NMR spectroscopy and diffusometry, cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS), and galvanostatic charge-discharge (GCD). The supercapacitor demonstrated a notable specific capacitance of 186 F g−1 at a scan rate of 1 mV s−1 and a specific capacitance of 122 F g−1 at a current density of 0.5 A g−1. The maximum energy density of 48.8 Wh kg−1, a power density of 450 W kg−1 at a current density of 0.5 A g−1, and a potential window of 4 V were obtained. Altogether, this study demonstrates that the new HILE can be used in symmetric graphite-based supercapacitors over a wide potential window of 4 V and a temperature range from −20°C to 90°C. 

Place, publisher, year, edition, pages
John Wiley & Sons, 2023
National Category
Materials Chemistry Physical Chemistry
Research subject
Chemistry of Interfaces
Identifiers
urn:nbn:se:ltu:diva-103048 (URN)10.1002/est2.535 (DOI)
Funder
European CommissionThe Kempe Foundations, JCK22-0045, SMK21-0013
Note

License full text: CC BY-NC-ND 4.0

Available from: 2023-11-28 Created: 2023-11-28 Last updated: 2023-11-28
Tatrari, G., Tewari, C., Pathak, M., Bhatt, D., Solanki, M., Shah, F. U. & Sahoo, N. G. (2023). Coconut-husk Derived Graphene for Supercapacitor Applications: Comparative Analysis of Polymer Gel and Aqueous Electrolytes. Materials Advances, 4(15), 3310-3322
Open this publication in new window or tab >>Coconut-husk Derived Graphene for Supercapacitor Applications: Comparative Analysis of Polymer Gel and Aqueous Electrolytes
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2023 (English)In: Materials Advances, E-ISSN 2633-5409, Vol. 4, no 15, p. 3310-3322Article in journal (Refereed) Published
Abstract [en]

Herein, we propose the synthesis of reduced graphene oxide (rGO) using coconut husk as a green and natural resource for supercapacitor (SCs) applications. The electrochemical performance of graphene sheets is studied over two different electrolytes, i.e., sulfuric acid (1M) and polymer-gel electrolyte. The polyvinyl alcohol, potassium iodide, and sulfuric acid-base polymer gel electrolyte are developed using a simple solvolysis approach. The developed polymer gel electrolyte membrane shows the fine pore structure, providing appropriate channels for the ionic transportation and charge transfer within materials, alternatively enhancing the overall performance of the device in comparison to commercial polyvinyl alcohol-base membranes and polyvinyl alcohol and acid-base membranes. This is accredited to lower resistance, higher ionic conductivity of the developed materials, and electrolytes within the supercapacitor device. The electrode with 1M H2SO4 exhibits outstanding performance with a decent equivalent resistance of 4.75 Ωcm-2 and specific capacitance (Cs) of 650 Fg-1 at 1 mVs-1. Conversely, the polymer gel-containing device shows an equivalent sheet resistance (ESR), of 8 Ωcm-2 and a high specific capacitance of 500 Fg-1 at 1 mVs-1. In 1M H2SO4, the device showed 88 % cycle stability after 4400 cycles with a coulombic efficiency of 67.56 % and an energy density of 50.00 Whkg-1 with a very high-power density of 1000.00 Wkg-1 at 1 Ag-1. The polymer-gel electrolyte-containing device shows 99 % cyclic stability after 4400 cycles with a coulombic efficiency of 70.27 % and an energy density of 36.11 Whkg-1 with a power density of 996.92 Wkg-1 at 1 Ag-1.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2023
Keywords
Graphene, Coconut Husk, Supercapacitor, Electrolyte, Cyclic voltammetry
National Category
Materials Chemistry
Research subject
Chemistry of Interfaces
Identifiers
urn:nbn:se:ltu:diva-99195 (URN)10.1039/d3ma00126a (DOI)001028058900001 ()2-s2.0-85166275969 (Scopus ID)
Funder
The Kempe Foundations, SMK-1945
Note

Validerad;2023;Nivå 2;2023-08-16 (joosat);

Licens fulltext: CC BY-NC 3.0

Funder: National Mission of Himalayan Studies (NMHS) (ref. no. GBPNI/NMHS-2019-20/MG); Sutram DST (ref no. DST/TM/WTI/WIC/2K17/82(G)), DST INSPIRE Division (ref. no. IF180347) and DST-FIST, New Delhi, India

Available from: 2023-07-11 Created: 2023-07-11 Last updated: 2023-08-21Bibliographically approved
Su, Y., Wang, T., Zhang, F., Huang, J., Zhu, Z., Shah, F. U., . . . An, R. (2023). Effect of Electrode Surface Chemistry on Ion Structuring of Imidazolium Ionic Liquids. Langmuir, 39(24), 8463-8474
Open this publication in new window or tab >>Effect of Electrode Surface Chemistry on Ion Structuring of Imidazolium Ionic Liquids
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2023 (English)In: Langmuir, ISSN 0743-7463, E-ISSN 1520-5827, Vol. 39, no 24, p. 8463-8474Article in journal (Refereed) Published
Abstract [en]

Surface chemistry plays a critical role in the ion structuring of ionic liquids (ILs) at the interfaces of electrodes and controls the overall energy storage performance of the system. Herein, we functionalized the gold (Au) colloid probe of an atomic force microscope with −COOH and −NH2 groups to explore the effect of different surface chemical properties on the ion structuring of an IL. Aided by colloid-probe atomic force microscopy (AFM), the ion structuring of an imidazolium IL, 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6], abbreviated as BP hereafter), on the Au electrode surface and the ion response to the change in the surface chemistry are investigated. AFM morphologies, contact angles, and approaching force–distance curves of the BP IL on the functionalized Au surfaces exhibited that the IL forms a more obvious layering structure on the −COOH-terminated Au surface (Au–COOH), while it forms heterogeneous and aggregating droplets on the −NH2 surface (Au–NH2). The formed uniform and aggregation-free ion layers in the vicinity of the Au–COOH surface are due to the π–π+ stacking interaction between the delocalized π+ electrons from the imidazolium ring in the IL [BMIM]+ cation and the localized π electrons from the sp2 carbon on the −COOH group. The in situ observation of nano-friction and torsional resonance frequency at the IL–electrode interfaces further demonstrated the ion structuring of the IL at Au–COOH, which results in a more sensitive electrochemical response associated with a faster capacitive process.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2023
National Category
Materials Chemistry Physical Chemistry
Research subject
Chemistry of Interfaces
Identifiers
urn:nbn:se:ltu:diva-98161 (URN)10.1021/acs.langmuir.3c00710 (DOI)001004647700001 ()37289976 (PubMedID)2-s2.0-85163528691 (Scopus ID)
Funder
Swedish Research Council, 2018-04133
Note

Validerad;2023;Nivå 2;2023-07-20 (sofila);

Funder: China Postdoctoral Science Foundation and the National Natural Science Foundation of China (21978134 and 21838004)

Available from: 2023-06-12 Created: 2023-06-12 Last updated: 2023-10-11Bibliographically approved
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