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Publications (10 of 75) Show all publications
Sousa, O. M., Sorgenfrei, F., Carvalho, F. O., Assali, L. V., Lalic, M. V., Thunström, P., . . . Klautau, A. B. (2025). Ab initio investigation of ZnV2O4, ZnV2S4, and ZnV2Se4 as cathode materials for aqueous zinc-ion batteries. Acta Materialia, 282, Article ID 120468.
Open this publication in new window or tab >>Ab initio investigation of ZnV2O4, ZnV2S4, and ZnV2Se4 as cathode materials for aqueous zinc-ion batteries
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2025 (English)In: Acta Materialia, ISSN 1359-6454, E-ISSN 1873-2453, Vol. 282, article id 120468Article in journal (Refereed) Published
Abstract [en]

Zinc-ion batteries (ZIBs) employing aqueous electrolytes have emerged as one of the most promising alternatives to lithium-ion batteries (LIBs). Nonetheless, the development of ZIBs is hindered by the scarcity of cathode materials with suitable electrochemical properties. In this work, we investigate the unique properties of zinc vanadate oxide (ZnV2O4, ZVO) and zinc vanadate sulfide (ZnV2S4, ZVS) compounds as cathode materials, focusing on their crystal structures, electrochemical performance, spectroscopic features and potential applications in ZIBs. Additionally, we investigate a new cathode material, zinc vanadate selenide (ZnV2Se4, ZVSe), constructed by replacing sulfur with selenium in the ZVS cubic structure. Our findings reveal that these compounds exhibit distinct electronic and electrochemical properties, although they have similar magnetic properties due to the fact that vanadium has the same oxidation state in all three compounds. On average, ZVS stands out as the most promising candidate for ZIBs cathodes, followed by ZVO. ZVSe, shows lower electrochemical performance and also has the obvious drawback of being more costly than the sulfur- and oxygen-based compounds. Our theoretical results align closely with available experimental data, both for electrochemical properties as well as x-ray and photoelectron spectroscopy, where a comparison can be made. 

Place, publisher, year, edition, pages
Elsevier, 2025
Keywords
Crystal structure, Electrolytes, II-VI semiconductors, Layered semiconductors, Lithium compounds, Nanocrystals, Photoelectron spectroscopy, Vanadate minerals, Vanadium pentoxide, Zinc oxide, Zinc Selenide, Zinc sulfide, Ab initio investigation, Cathodes material, Density-functional-theory, Electrochemical performance, Electrochemicals, Ion batteries, Property, Zinc ions, Zinc vanadates, Zinc-ion battery, Selenium compounds
National Category
Materials Chemistry Inorganic Chemistry Condensed Matter Physics
Research subject
Physics
Identifiers
urn:nbn:se:kau:diva-102183 (URN)10.1016/j.actamat.2024.120468 (DOI)001344055100001 ()2-s2.0-85207011555 (Scopus ID)
Funder
EU, European Research Council, 854843-FASTCORRSwedish Research Council
Available from: 2024-11-06 Created: 2024-11-06 Last updated: 2024-11-20Bibliographically approved
Filate, T. T., Lee, S., Franco, L. R., Chen, Q., Genene, Z., Marchiori, C., . . . Wang, E. (2024). Aqueous Processed All-Polymer Solar Cells with High Open-Circuit Voltage Based on Low-Cost Thiophene-Quinoxaline Polymers. ACS Applied Materials and Interfaces, 16(10), 12886-12896
Open this publication in new window or tab >>Aqueous Processed All-Polymer Solar Cells with High Open-Circuit Voltage Based on Low-Cost Thiophene-Quinoxaline Polymers
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2024 (English)In: ACS Applied Materials and Interfaces, ISSN 1944-8244, E-ISSN 1944-8252, Vol. 16, no 10, p. 12886-12896Article in journal (Refereed) Published
Abstract [en]

Eco-friendly solution processing and the low-cost synthesis of photoactive materials are important requirements for the commercialization of organic solar cells (OSCs). Although varieties of aqueous-soluble acceptors have been developed, the availability of aqueous-processable polymer donors remains quite limited. In particular, the generally shallow highest occupied molecular orbital (HOMO) energy levels of existing polymer donors limit further increases in the power conversion efficiency (PCE). Here, we design and synthesize two water/alcohol-processable polymer donors, poly[(thiophene-2,5-diyl)-alt-(2-((13-(2,5,8,11-tetraoxadodecyl)-2,5,8,11-tetraoxatetradecan-14-yl)oxy)-6,7-difluoroquinoxaline-5,8-diyl)] (P(Qx8O-T)) and poly[(selenophene-2,5-diyl)-alt-(2-((13-(2,5,8,11-tetraoxadodecyl)-2,5,8,11-tetraoxatetradecan-14-yl)oxy)-6,7-difluoroquinoxaline-5,8-diyl)] (P(Qx8O-Se)) with oligo(ethylene glycol) (OEG) side chains, having deep HOMO energy levels (similar to-5.4 eV). The synthesis of the polymers is achieved in a few synthetic and purification steps at reduced cost. The theoretical calculations uncover that the dielectric environmental variations are responsible for the observed band gap lowering in OEG-based polymers compared to their alkylated counterparts. Notably, the aqueous-processed all-polymer solar cells (aq-APSCs) based on P(Qx8O-T) and poly[(N,N '-bis(3-(2-(2-(2-methoxyethoxy)-ethoxy)ethoxy)-2-((2-(2-(2-methoxyethoxy)ethoxy)ethoxy)-methyl)propyl)naphthalene-1,4,5,8-bis(dicarboximide)-2,6-diyl)-alt-(2,5-thiophene)] (P(NDIDEG-T)) active layer exhibit a PCE of 2.27% and high open-circuit voltage (V-OC) approaching 0.8 V, which are among the highest values for aq-APSCs reported to date. This study provides important clues for the design of low-cost, aqueous-processable polymer donors and the fabrication of aqueous-processable OSCs with high V-OC.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2024
Keywords
oligo(ethylene glycol), low-cost, aqueous-processable, all-polymer solar cell, eco-compatibility, open-circuit voltage
National Category
Polymer Chemistry Textile, Rubber and Polymeric Materials
Research subject
Physics
Identifiers
urn:nbn:se:kau:diva-99027 (URN)10.1021/acsami.3c18994 (DOI)001179270000001 ()38425182 (PubMedID)2-s2.0-85186379387 (Scopus ID)
Funder
Swedish Research Council, (2019-04683, 2020-05223Swedish Energy Agency, 45420-1Swedish Research Council Formas, P2021-90067
Available from: 2024-03-26 Created: 2024-03-26 Last updated: 2024-04-04Bibliographically approved
Sousa, O. M., Assali, L. V., Lalic, M. ,., Araujo, M., Eriksson, O., Petrilli, H. M. & Klautau, A. B. (2024). Charging behavior of ZnMn2O4 and LiMn2O4 in a zinc- and lithium-ion battery: an ab initio study. Journal of Physics: Energy, 6(2), Article ID 025025.
Open this publication in new window or tab >>Charging behavior of ZnMn2O4 and LiMn2O4 in a zinc- and lithium-ion battery: an ab initio study
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2024 (English)In: Journal of Physics: Energy, E-ISSN 2515-7655, Vol. 6, no 2, article id 025025Article in journal (Refereed) Published
Abstract [en]

In the field of sustainable energy storage systems, zinc-ion batteries (ZIB) employing aqueous electrolytes have emerged as viable successors to the widely used lithium-ion batteries, attributed to their cost-effectiveness, environmental friendliness, and intrinsic safety features. Despite these advantages, the performance of ZIBs is significantly hindered by the scarcity of suitable cathode materials, positioning manganese zinc oxide (ZnMn2O4) as a potential solution. In this study, we describe the ZnMn2O4 (ZMO) compound focusing on its properties variations during Zn extraction and potential battery applications. For the sake of comparison, we also analyze the same properties of the LiMn2O4 in its tetragonal phase (TLMO), for the first time, motivated by a recent discovery that the substitution of Zn ions by Li in ZMO forms isostructural TLMO compound at room temperature. The study was conducted within the density functional theory (DFT) framework, where the structural, electronic, magnetic, electrochemical, and spectroscopic properties of ZMO and TLMO are investigated under various conditions. Although both systems crystallize in tetragonal structures, they demonstrate distinct electronic and magnetic properties due to different oxidation states of the Mn. Computationally optimized lattice parameters align closely with experimental values. The TLMO exhibits a narrower band gap compared to ZMO, indicating enhanced electrical conductivity. In addition, TLMO presented a lower diffusion energy barrier than ZMO, indicating better ionic conductivity. To evaluate the potential application of these materials in battery technologies, we further explored their volume changes during charging/discharging cycles, simulating Zn or Li ions extraction. TLMO underwent a significant volume contraction of 5.8% upon complete Li removal, while ZMO experienced a more pronounced contraction of 12.5% with full Zn removal. By adjusting ion extraction levels, it is possible to reduce these contractions, thereby approaching more viable battery applications. Voltage profiles, constructed from DFT-based simulation results, unveiled an average voltage of 4.05 V for TLMO, closely matching experimental values. Furthermore, spectroscopy results provide insights into the electronic transitions and validate the computational findings, consolidating our understanding of the intrinsic properties of ZMO and TLMO.

Place, publisher, year, edition, pages
Institute of Physics Publishing (IOPP), 2024
Keywords
cathode materials, LiMn2O4, ZnMn2O4, electronic structure
National Category
Condensed Matter Physics
Research subject
Physics
Identifiers
urn:nbn:se:kau:diva-99594 (URN)10.1088/2515-7655/ad39dc (DOI)001208068500001 ()2-s2.0-85191293449 (Scopus ID)
Funder
Knut and Alice Wallenberg FoundationEU, European Research Council, 854843-FASTCORRSwedish Research CouncilSwedish Foundation for Strategic ResearchSwedish Energy Agency
Available from: 2024-05-10 Created: 2024-05-10 Last updated: 2024-06-03Bibliographically approved
Prasad, S., Genene, Z., Marchiori, C., Singh, S., Ericsson, L., Wang, E., . . . Moons, E. (2024). Effect of molecular structure on the photochemical stability of acceptor and donor polymers used in organic solar cells. Materials Advances, 5, 7708-7720
Open this publication in new window or tab >>Effect of molecular structure on the photochemical stability of acceptor and donor polymers used in organic solar cells
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2024 (English)In: Materials Advances, E-ISSN 2633-5409, Vol. 5, p. 7708-7720Article in journal (Refereed) Published
Abstract [en]

The limited operational lifetime of organic solar cells remains an obstacle to their commercial development and is largely due to the poor intrinsic photostability of the conjugated molecules that constitute the photoactive layer. Here, we selected a series of state-of-the-art donor and acceptor materials including PBDB-T, Y5, PF5-Y5, and PYT to study their photostability under AM1.5 simulated sunlight in ambient conditions. Their properties are monitored over time, using various spectroscopy techniques, including UV-Vis absorption, Fourier-transform infrared (FTIR), and X-ray and ultraviolet photoelectron spectroscopy (XPS and UPS). We found that the absorption spectra of Y5 and PYT films remain almost intact even after 30 hours of light exposure in air, while the PF5-Y5 and PBDB-T films undergo rapid photobleaching. The absorption losses observed in blend films of PBDB-T with Y5 and with PF5-Y5 can be understood as composed of contributions from the separate blend components that are similar to the absorption losses in neat films. The new peaks emerging in the FTIR spectra of PBDB-T, PF5-Y5, and their blend films witness the formation of new carbonyl groups, while these are absent in the spectra of the Y5 and PYT films. The XPS C 1s spectra of the PF5-Y5 and PBDB-T films confirm this carbonyl formation and the S 2p spectra reveal that sulphone groups are formed after 30 hours of exposure of these films. These results confirm that films of Y5 and the copolymer PYT are significantly more resistant to photooxidation, compared to the copolymer PF5-Y5. The comparison of these results suggests that the benzo[1,2-b:4,5-b ']dithiophene moiety with alkylated thiophenes as side chains (BDT-T) accelerates the photodegradation of PBDB-T and PF5-Y5. The replacement of the BDT-T unit by thiophene contributes to the enhanced stability of PYT, demonstrating that the nature of the co-monomer has a significant effect on the intrinsic photostability of Y5-based copolymers. These new insights are expected to stimulate the design of stable donors and acceptor polymers for the development of long-lived OPV devices. Absorption spectra show the photobleaching of acceptor copolymer PF5-Y5. The replacement of BDT-T by thiophene strongly improves the photostability.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2024
National Category
Physical Chemistry
Research subject
Physics
Identifiers
urn:nbn:se:kau:diva-101835 (URN)10.1039/d4ma00447g (DOI)001307979300001 ()2-s2.0-85203645363 (Scopus ID)
Funder
Swedish Research Council, 2018-07152; 2021-04798; 2022-06725; 2018-05973Vinnova, 2018-04969Swedish Research Council Formas, 2019-02496; 2020-01201Swedish Energy Agency, 48598-1; P2021-90067Wallenberg Foundations, 2016.0059
Available from: 2024-10-04 Created: 2024-10-04 Last updated: 2025-01-13Bibliographically approved
Chen, Q., Sun, K., Franco, L. R., Wu, J., Ohrstrom, L., Liu, X., . . . Wang, E. (2024). Effects of Alkyl Spacer Length in Carbazole-Based Self-Assembled Monolayer Materials on Molecular Conformation and Organic Solar Cell Performance. Advanced Science
Open this publication in new window or tab >>Effects of Alkyl Spacer Length in Carbazole-Based Self-Assembled Monolayer Materials on Molecular Conformation and Organic Solar Cell Performance
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2024 (English)In: Advanced Science, E-ISSN 2198-3844Article in journal (Refereed) Epub ahead of print
Abstract [en]

Carbazole-based self-assembled monolayer (SAM) materials as hole transport layers (HTL) have led organic solar cells (OSCs) to state-of-the-art photovoltaic performance. Nonetheless, the impact of the alkyl spacer length of SAMs remains inadequately understood. To improve the knowledge, four dichloride-substituted carbazole-based SAMs (from 2Cl-2PACz to 2Cl-5PACz) with spacer lengths of 2-5 carbon atoms is developed. Single crystal analyses reveal that SAMs with shorter spacers exhibit stronger intermolecular interactions and denser packing. The molecular conformation of SAMs significantly impacts their molecular footprint and coverage on ITO. These factors result in the highest coverage of 2Cl-2PACz and the lowest coverage for 2Cl-3PACz on ITO. OSCs based on PM6:L8-BO with 2Cl-2PACz as HTL achieved high efficiencies of 18.95% and 18.62% with and without methanol rinsing of the ITO/SAMs anodes, corresponding to monolayer and multilayer structures, respectively. In contrast, OSCs utilizing the other SAMs showed decreased efficiencies as spacer length increased. The superior performance of 2Cl-2PACz can be attributed to its shorter spacer, which reduces series resistance, hole tunneling distance, and barrier. This work provides valuable insights into the design of SAMs for high-performance OSCs.

Place, publisher, year, edition, pages
John Wiley & Sons, 2024
Keywords
alkyl spacer length, intermolecular interaction, molecular conformation, self-assembled monolayer (SAM), single crystals
National Category
Energy Engineering
Research subject
Physics
Identifiers
urn:nbn:se:kau:diva-102522 (URN)10.1002/advs.202410277 (DOI)001369589300001 ()39629953 (PubMedID)2-s2.0-85211171676 (Scopus ID)
Funder
Swedish Research Council, 2019-04683; 2020-05223; 2021-04798Swedish Research Council Formas, 2020-01201; 2023-01008Swedish Energy Agency, P2021-90067; 2022-06725Wallenberg Foundations, 2022.0192Swedish Foundation for Strategic Research, SIP21-0044
Available from: 2024-12-19 Created: 2024-12-19 Last updated: 2024-12-19Bibliographically approved
Pereira, C. F., Borges, B. G. A., Sousa, K. R. A., Holakoei, S., Roman, L. S., Araujo, M., . . . Rocco, M. L. (2024). Inducing molecular orientation in solution-processed thin films of fluorene-bithiophene-based copolymer: thermal annealing vs. solvent additive. RSC Advances, 14(13), 9051-9061
Open this publication in new window or tab >>Inducing molecular orientation in solution-processed thin films of fluorene-bithiophene-based copolymer: thermal annealing vs. solvent additive
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2024 (English)In: RSC Advances, E-ISSN 2046-2069, Vol. 14, no 13, p. 9051-9061Article in journal (Refereed) Published
Abstract [en]

A deep understanding of the factors influencing the morphology of thin films based on conjugated polymers is essential to boost their performance in optoelectronic devices. Herein, we investigated the electronic structure and morphology of thin films of the copolymer poly(9,9-dioctyl-fluorenyl-co-bithiophene) (F8T2) in its pristine form as well as samples processed with the solvent additive 1,8-diiodooctane (DIO) or post-processed through thermal annealing treatment. Measurements were carried out using angle-resolved S K-edge NEXAFS (near-edge X-ray absorption fine structure) in total electron yield (TEY) and fluorescence yield (FY) detection modes. Two main transitions were observed at the S 1s NEXAFS spectra: S 1s -> pi* and S 1s -> sigma* (S-C). The observed dichroism pointed to a face-on orientation of the conjugated backbone, which was significantly increased for F8T2 films processed with DIO. Resonant Auger decay spectra were obtained and analyzed using the core-hole clock (CHC) method. An enhancement in the charge transfer process was observed for thermally annealed films, especially for samples processed with DIO, corresponding to an increase in film ordering. Furthermore, the investigated films were characterized using X-ray photoelectron spectroscopy, attesting to the presence of the thiophene unit in the samples and demonstrating that some of its sulfur atoms were positively polarized in the F8T2 films. All these experimental findings were compared with molecular dynamics (MD) simulations of film evaporation with and without DIO. The use of MD, together with mathematical modeling, was able to explain the major effects found in the experiments, including the polarization of sulfur atoms. The simultaneous use of powerful spectroscopic techniques and theoretical methods shed light on key aspects linking film morphology with fabrication procedures.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2024
Keywords
stimulated ion desorption, x-ray photoelectron, polymer solar-cells, electronic-structure, transfer dynamics, charge-transfer, thiophene, poly(thiophene), femtosecond, performance
National Category
Atom and Molecular Physics and Optics
Research subject
Physics
Identifiers
urn:nbn:se:kau:diva-99235 (URN)10.1039/d3ra08066h (DOI)001186433600001 ()38500615 (PubMedID)2-s2.0-85188139932 (Scopus ID)
Available from: 2024-04-08 Created: 2024-04-08 Last updated: 2024-04-09Bibliographically approved
Kozdra, M., Brandell, D., Araujo, M. & Mace, A. (2024). The sensitive aspects of modelling polymer-ceramic composite solid-state electrolytes using molecular dynamics simulations. Physical Chemistry, Chemical Physics - PCCP, 26(7), 6216-6227
Open this publication in new window or tab >>The sensitive aspects of modelling polymer-ceramic composite solid-state electrolytes using molecular dynamics simulations
2024 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 26, no 7, p. 6216-6227Article in journal (Refereed) Published
Abstract [en]

Solid-state composite electrolytes have arisen as one of the most promising materials classes for next-generation Li-ion battery technology. These composites mix ceramic and solid-polymer ion conductors with the aim of combining the advantages of each material. The ion-transport mechanisms within such materials, however, remain elusive. This knowledge gap can to a large part be attributed to difficulties in studying processes at the ceramic-polymer interface, which are expected to play a major role in the overall ion transport through the electrolyte. Computational efforts have the potential of providing significant insight into these processes. One of the main challenges to overcome is then to understand how a sufficiently robust model can be constructed in order to provide reliable results. To this end, a series of molecular dynamics simulations are here carried out with a variation of certain structural (surface termination and polymer length) and pair potential (van der Waals parameters and partial charges) models of the Li7La3Zr2O12 (LLZO) poly(ethylene oxide) (PEO) system, in order to test how sensitive the outcome is to each variation. The study shows that the static and dynamic properties of Li-ion are significantly affected by van der Waals parameters as well as the surface terminations, while the thickness of the interfacial region - where the structure-dynamic properties are different as compared to the bulk-like regime - is the same irrespective of the simulation setup. 

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2024
Keywords
Ethylene; Ions; Lanthanum compounds; Lithium compounds; Lithium-ion batteries; Polyethylene oxides; Solid electrolytes; Solid-State Batteries; Van der Waals forces; Zirconium compounds; Ceramic polymers; Composite electrolytes; Composite solids; Dynamics properties; Dynamics simulation; Polymer ceramic composite; Solid state composites; Solid-state electrolyte; Surface termination; Van der Waal; Molecular dynamics
National Category
Materials Chemistry Physical Chemistry
Research subject
Physics
Identifiers
urn:nbn:se:kau:diva-98638 (URN)10.1039/d3cp04617f (DOI)001155316100001 ()38305339 (PubMedID)2-s2.0-85184003729 (Scopus ID)
Funder
Swedish Research Council, 2019-05366, 2020-05223Swedish Energy Agency, 50098-1
Available from: 2024-02-27 Created: 2024-02-27 Last updated: 2024-02-27Bibliographically approved
Wu, J., Sun, F., Wang, X., Chen, Q., Franco, L. R., Zheng, X., . . . Wang, E. (2024). Unveiling the Influence of Linkers on Conformations of Oligomeric Acceptors for High-Performance Polymer Solar Cells. Advanced Science, Article ID 2406772.
Open this publication in new window or tab >>Unveiling the Influence of Linkers on Conformations of Oligomeric Acceptors for High-Performance Polymer Solar Cells
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2024 (English)In: Advanced Science, E-ISSN 2198-3844, article id 2406772Article in journal (Refereed) Published
Abstract [en]

Conformational isomerism of organic photovoltaic materials has a profound impact on their molecular packing and therefore performance of polymer solar cells (PSCs). However, the conformations of oligomeric acceptors (OAs) are mostly predicted by simulations rather than experimental determinations. Herein, the stereochemical S-shaped structure of two dimeric-type acceptor molecules, V-DYIC and V-DYIC-4F, is first confirmed with different end groups (IC for V-DYIC and IC-2F for V-DYIC-4F), incorporating vinylene linkage for connecting the distinct state-of-the-art small molecule acceptor Y-segments. Through the synthetic control of fluorination sites adjacent to the vinyl-linker, S-shaped the conformation by NMR experiments is validated. Compared to the O-shaped dimer, S-shaped conformation results in enhanced lamellar order and reduced nonradiative recombination losses. The optimal acceptor, V-DYIC-4F, achieved a champion efficiency of 18.10% with the lowest energy loss of 0.556 eV in its devices paired with PM6 due to their efficient carrier transport, and suppressed recombination compared to other devices, being attributed to the synergistic effect of conformation and end group fluorination. The insights gained in this work contribute valuable knowledge of both synthetic control and structural determination of OAs, providing strategic design guidelines for the future development of dimeric acceptors toward high-efficiency PSCs. Two dimeric-type acceptors, namely V-DYIC and V-DYIC-4F with vinylene linkage, are synthesized and reported to have a rigid and coplanar S-shaped conformation via NMR and DFT calculations. The S-shaped V-DYIC-4F-based solar cell demonstrated an excellent PCE of 18.10% with lower nonradiative recombination loss when compared to DIBP3F-S with an O-shaped conformation. 

Place, publisher, year, edition, pages
John Wiley & Sons, 2024
Keywords
molecular conformation, oligomeric acceptors, solar cells
National Category
Physical Chemistry Materials Chemistry Polymer Chemistry
Research subject
Physics
Identifiers
urn:nbn:se:kau:diva-101819 (URN)10.1002/advs.202406772 (DOI)001299910200001 ()39206722 (PubMedID)2-s2.0-85202595018 (Scopus ID)
Funder
Swedish Research Council, 2019-02345; 2019-04683; 2022-06725; 2018-05973; 2020-05233Knut and Alice Wallenberg Foundation, 2022.0192Swedish Energy Agency, P2021-90067Wenner-Gren Foundations, UPD2021-0123The Swedish Foundation for International Cooperation in Research and Higher Education (STINT), MG2021-9063Swedish Research Council Formas
Available from: 2024-10-03 Created: 2024-10-03 Last updated: 2024-10-04Bibliographically approved
Kumar, D., Franco, L. R., Abdou, N., Shu, R., Martinelli, A., Araujo, M., . . . Khan, Z. (2024). Water-in-Polymer Salt Electrolyte for Long-Life Rechargeable Aqueous Zinc-Lignin Battery. Energy & Environmental Materials
Open this publication in new window or tab >>Water-in-Polymer Salt Electrolyte for Long-Life Rechargeable Aqueous Zinc-Lignin Battery
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2024 (English)In: Energy & Environmental Materials, E-ISSN 2575-0356Article in journal (Refereed) Epub ahead of print
Abstract [en]

Zinc metal batteries (ZnBs) are poised as the next-generation energy storage solution, complementing lithium-ion batteries, thanks to their cost-effectiveness and safety advantages. These benefits originate from the abundance of zinc and its compatibility with non-flammable aqueous electrolytes. However, the inherent instability of zinc in aqueous environments, manifested through hydrogen evolution reactions (HER) and dendritic growth, has hindered commercialization due to poor cycling stability. Enter potassium polyacrylate (PAAK)-based water-in-polymer salt electrolyte (WiPSE), a novel variant of water-in-salt electrolytes (WiSE), designed to mitigate side reactions associated with water redox processes, thereby enhancing the cyclic stability of ZnBs. In this study, WiPSE was employed in ZnBs featuring lignin and carbon composites as cathode materials. Our research highlights the crucial function of acrylate groups from WiPSE in stabilizing the ionic flux on the surface of the Zn electrode. This stabilization promotes the parallel deposition of Zn along the (002) plane, resulting in a significant reduction in dendritic growth. Notably, our sustainable Zn-lignin battery showcases remarkable cyclic stability, retaining 80% of its initial capacity after 8000 cycles at a high current rate (1 A g-1) and maintaining over 75% capacity retention up to 2000 cycles at a low current rate (0.2 A g-1). This study showcases the practical application of WiPSE for the development of low-cost, dendrite-free, and scalable ZnBs. A dendrite-free and long-life cycle Zn-lignin battery was demonstrated using water-in-polymer salt electrolyte. 

Place, publisher, year, edition, pages
John Wiley & Sons, 2024
Keywords
lignin, sustainable, water-in-salt electrolyte, Zinc, Zn-ion battery
National Category
Materials Chemistry Other Chemistry Topics Other Chemical Engineering
Research subject
Physics
Identifiers
urn:nbn:se:kau:diva-99861 (URN)10.1002/eem2.12752 (DOI)001215317300001 ()2-s2.0-85192256347 (Scopus ID)
Funder
Knut and Alice Wallenberg Foundation, KAW 2020.0174Swedish Research Council, 2016-05990; 2022-00213; 2020-05223Vinnova, 2016-05156Swedish Energy Agency
Available from: 2024-06-04 Created: 2024-06-04 Last updated: 2024-07-09Bibliographically approved
Zhang, C., Cheng, J., Chen, Y., Chan, M. K. Y., Cai, Q., Carvalho, R. P., . . . Sundararaman, R. (2023). 2023 Roadmap on molecular modelling of electrochemical energy materials. Journal of Physics: Energy, 5(4), Article ID 041501.
Open this publication in new window or tab >>2023 Roadmap on molecular modelling of electrochemical energy materials
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2023 (English)In: Journal of Physics: Energy, E-ISSN 2515-7655, Vol. 5, no 4, article id 041501Article, review/survey (Refereed) Published
Abstract [en]

New materials for electrochemical energy storage and conversion are the key to the electrification and sustainable development of our modern societies. Molecular modelling based on the principles of quantum mechanics and statistical mechanics as well as empowered by machine learning techniques can help us to understand, control and design electrochemical energy materials at atomistic precision. Therefore, this roadmap, which is a collection of authoritative opinions, serves as a gateway for both the experts and the beginners to have a quick overview of the current status and corresponding challenges in molecular modelling of electrochemical energy materials for batteries, supercapacitors, CO2 reduction reaction, and fuel cell applications.

Place, publisher, year, edition, pages
Institute of Physics Publishing (IOPP), 2023
Keywords
electrochemical interfaces, density-functional theory, molecular dynamics simulation, electrochemical energy storage, machine learning, electrocatalysis
National Category
Energy Engineering
Research subject
Materials Science
Identifiers
urn:nbn:se:kau:diva-97389 (URN)10.1088/2515-7655/acfe9b (DOI)001090149100001 ()2-s2.0-85177181901 (Scopus ID)
Funder
Swedish Energy Agency, P50638-1EU, Horizon 2020, 771294, 851441, 957189, 949012VinnovaKnut and Alice Wallenberg FoundationAcademy of Finland, 338228
Available from: 2023-11-16 Created: 2023-11-16 Last updated: 2023-12-04Bibliographically approved
Projects
Atomistic Modeling of Advanced Materials for CO2 Reduction: A Promising Approach for Conversion and Storage of Solar Energy [2012-06186_VR]; Uppsala UniversityAdvanced Nanostructured Materials for Efficient PEM fuel cells [2013-06655_VR]; Uppsala UniversityAdvanced Hybrid Materials for High-Energy Density Storage: Fundamentals and Design [2014-05984_VR]; Uppsala UniversityOrganiska Elektrodmaterial med Hög Kapacitet för Gröna Batterier [P45420-1_Energi]; Uppsala University
Organisations
Identifiers
ORCID iD: ORCID iD iconorcid.org/0000-0001-5192-0016

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