Strukturkemi
![Strukturkemi](/images/200.42c59fdc18bcc3ce72a1b756/1700485137763/Strukturkemi.png)
Inom forskningsprogrammet för strukturkemi så forskar vi på materialens kemiska struktur och dynamik, egenskaper och mekanismer, på atom- och molekylär nivå.
Om forskningsprogrammet för strukturkemi
Kemisk struktur och dynamik, egenskaper och mekanismer, på atom- och molekylär nivå av material är kärnan för forskningen inom strukturkemi-programmet - både i grundläggande och tillämpade projekt.
Vår verktygslåda består av både experimentella metoder (röntgen- och neutrondiffraktion, vibrerande spektroskopi, fotoelektronspektroskopi etc.) och beräkningsmetoder (DFT, MD, multiscale modellering) med ett aktuellt fokus på storskaliga anläggningar och metodutveckling för att förstå relationer mellan atomnivåstruktur och materialprestanda.
En stor del av vår forskning är för närvarande inriktad på avancerade material för elektrokemiska energilagringssystem, särskilt olika typer av - både organiska och oorganiska - kemikalier för uppladdningsbara batterier på ett tvärvetenskapligt tillvägagångssätt.
ÅABC - Ångström Advanced Battery Center
Litiumbatterier och bränsleceller för elfordon, mikrobatterier och litium-luft batterier.
![](/images/200.4ae81edf18e5f70c02a608d2/1712646825552/AABC-imagepuff_549x310.png)
Teoretisk oorganisk kemi
Den kondenserade materiens kemi - hur en molekyls egenskaper påverkas av dess omgivning.
![](/images/200.75e37daa18e79b469f43a0e9/1712583672210/Teoroo_imagepuff.jpg)
EU-projekt, forskningsinitiativ och centrumbildningar
Inom forskningsprogrammet för strukturkemi så har vi ett brett samarbete och är engagerade inom ett antal EU-projekt och kompetenscentra, bl.a. BATTERY 2030+ och Batteries Sweden (BASE) där vi är koordinator.
Se länk till höger för mer information.
Publikationer
Initial SEI formation in LiBOB-, LiDFOB- and LiBF4-containing PEO electrolytes
Ingår i Journal of Materials Chemistry A, s. 9184-9199, 2024
- DOI för Initial SEI formation in LiBOB-, LiDFOB- and LiBF4-containing PEO electrolytes
- Ladda ner fulltext (pdf) av Initial SEI formation in LiBOB-, LiDFOB- and LiBF4-containing PEO electrolytes
Ingår i Batteries & Supercaps, 2024
- DOI för Importance of First Cycle Conditions on the Electrochemical Performance of Hard Carbon and Prussian White Based Sodium-Ion Batteries Using Fire Resistant, Fluorine-Free Electrolyte
- Ladda ner fulltext (pdf) av Importance of First Cycle Conditions on the Electrochemical Performance of Hard Carbon and Prussian White Based Sodium-Ion Batteries Using Fire Resistant, Fluorine-Free Electrolyte
Magnetic property changes of NdGa upon hydrogen absorption
Ingår i Physical Review B, 2024
- DOI för Magnetic property changes of NdGa upon hydrogen absorption
- Ladda ner fulltext (pdf) av Magnetic property changes of NdGa upon hydrogen absorption
Ingår i Journal of the Electrochemical Society, 2024
Influence of state of charge window on the degradation of Tesla lithium-ion battery cells
Ingår i Journal of Energy Storage, 2024
Anodic dissolution of aluminum in non-aqueous electrolyte solutions for sodium-ion batteries
Ingår i Energy Advances, s. 143-148, 2024
- DOI för Anodic dissolution of aluminum in non-aqueous electrolyte solutions for sodium-ion batteries
- Ladda ner fulltext (pdf) av Anodic dissolution of aluminum in non-aqueous electrolyte solutions for sodium-ion batteries
Li7La3Zr2O12 interface functionalization via boric acid treatment: A step to contact improvement
Ingår i Applied Surface Science, 2024
- DOI för Li7La3Zr2O12 interface functionalization via boric acid treatment: A step to contact improvement
- Ladda ner fulltext (pdf) av Li7La3Zr2O12 interface functionalization via boric acid treatment: A step to contact improvement
Eu Doping in the GdCd7.88 Quasicrystal and Its Approximant Crystal GdCd6
Ingår i Inorganic Chemistry, s. 5040-5051, 2024
- DOI för Eu Doping in the GdCd7.88 Quasicrystal and Its Approximant Crystal GdCd6
- Ladda ner fulltext (pdf) av Eu Doping in the GdCd7.88 Quasicrystal and Its Approximant Crystal GdCd6
Exploiting hot electrons from a plasmon nanohybrid system for the photoelectroreduction of CO2
Ingår i Communications Chemistry, 2024
- DOI för Exploiting hot electrons from a plasmon nanohybrid system for the photoelectroreduction of CO2
- Ladda ner fulltext (pdf) av Exploiting hot electrons from a plasmon nanohybrid system for the photoelectroreduction of CO2
Probing spin waves in Co3O4 nanoparticles for magnonics applications
Ingår i Nanoscale, s. 1291-1303, 2024
- DOI för Probing spin waves in Co3O4 nanoparticles for magnonics applications
- Ladda ner fulltext (pdf) av Probing spin waves in Co3O4 nanoparticles for magnonics applications
Base-driven Ring-Opening Reactions of Vinylene Carbonate
Ingår i Journal of the Electrochemical Society, 2024
- DOI för Base-driven Ring-Opening Reactions of Vinylene Carbonate
- Ladda ner fulltext (pdf) av Base-driven Ring-Opening Reactions of Vinylene Carbonate
Reactivity of Organosilicon Additives with Water in Li-ion Batteries
Ingår i The Journal of Physical Chemistry C, s. 1654-1662, 2024
- DOI för Reactivity of Organosilicon Additives with Water in Li-ion Batteries
- Ladda ner fulltext (pdf) av Reactivity of Organosilicon Additives with Water in Li-ion Batteries
Reorientational Dynamics in Y(BH4)3·xNH3 (x = 0, 3, and 7): The Impact of NH3 on BH4- Dynamics
Ingår i The Journal of Physical Chemistry C, s. 4431-4439, 2024
- DOI för Reorientational Dynamics in Y(BH4)3·xNH3 (x = 0, 3, and 7): The Impact of NH3 on BH4- Dynamics
- Ladda ner fulltext (pdf) av Reorientational Dynamics in Y(BH4)3·xNH3 (x = 0, 3, and 7): The Impact of NH3 on BH4- Dynamics
Ingår i ACS Applied Materials and Interfaces, s. 731-741, 2024
Predicting Ion Diffusion from the Shape of Potential Energy Landscapes
Ingår i Journal of Chemical Theory and Computation, s. 18-29, 2024
- DOI för Predicting Ion Diffusion from the Shape of Potential Energy Landscapes
- Ladda ner fulltext (pdf) av Predicting Ion Diffusion from the Shape of Potential Energy Landscapes
Ingår i Batteries & Supercaps, 2024
- DOI för Revisiting Amides as Cosolvents for Flame Resistant Sodium Bis(oxalato)borate in Triethyl Phosphate Electrolyte
- Ladda ner fulltext (pdf) av Revisiting Amides as Cosolvents for Flame Resistant Sodium Bis(oxalato)borate in Triethyl Phosphate Electrolyte
Impact of temperature on short-range charge ordering in LiFePO4/FePO4
Ingår i Physical Review B, 2024
- DOI för Impact of temperature on short-range charge ordering in LiFePO4/FePO4
- Ladda ner fulltext (pdf) av Impact of temperature on short-range charge ordering in LiFePO4/FePO4
Ingår i ChemistrySelect, 2024
Multivalent Cation Transport in Polymer Electrolytes: Reflections on an Old Problem
Ingår i Advanced Energy Materials, 2024
- DOI för Multivalent Cation Transport in Polymer Electrolytes: Reflections on an Old Problem
- Ladda ner fulltext (pdf) av Multivalent Cation Transport in Polymer Electrolytes: Reflections on an Old Problem
Elucidating the development of cooperative anode-biofilm-structures
Ingår i Biofilm, 2024
- DOI för Elucidating the development of cooperative anode-biofilm-structures
- Ladda ner fulltext (pdf) av Elucidating the development of cooperative anode-biofilm-structures
Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 6216-6227, 2024
- DOI för The sensitive aspects of modelling polymer-ceramic composite solid-state electrolytes using molecular dynamics simulations
- Ladda ner fulltext (pdf) av The sensitive aspects of modelling polymer-ceramic composite solid-state electrolytes using molecular dynamics simulations
Aging mechanisms of NMC811/Si-Graphite Li-ion batteries
Ingår i Journal of Power Sources, 2024
- DOI för Aging mechanisms of NMC811/Si-Graphite Li-ion batteries
- Ladda ner fulltext (pdf) av Aging mechanisms of NMC811/Si-Graphite Li-ion batteries
An Analysis of Vehicle-to-Grid in Sweden Using MATLAB/Simulink
Ingår i World Electric Vehicle Journal, s. 153-153, 2024
- DOI för An Analysis of Vehicle-to-Grid in Sweden Using MATLAB/Simulink
- Ladda ner fulltext (pdf) av An Analysis of Vehicle-to-Grid in Sweden Using MATLAB/Simulink
Unveiling Reaction Pathways of Ethylene Carbonate and Vinylene Carbonate in Li-ion Batteries
Ingår i The Journal of Physical Chemistry C, s. 8147-8153, 2024
- DOI för Unveiling Reaction Pathways of Ethylene Carbonate and Vinylene Carbonate in Li-ion Batteries
- Ladda ner fulltext (pdf) av Unveiling Reaction Pathways of Ethylene Carbonate and Vinylene Carbonate in Li-ion Batteries
Ingår i Advanced Science, 2024
- DOI för Fundamental Understanding and Quantification of Capacity Losses Involving the Negative Electrode in Sodium-Ion Batteries
- Ladda ner fulltext (pdf) av Fundamental Understanding and Quantification of Capacity Losses Involving the Negative Electrode in Sodium-Ion Batteries
Limitations of polyacrylic acid binders when employed in thick LNMO Li-ion battery electrodes
Ingår i Journal of the Electrochemical Society, 2024
- DOI för Limitations of polyacrylic acid binders when employed in thick LNMO Li-ion battery electrodes
- Ladda ner fulltext (pdf) av Limitations of polyacrylic acid binders when employed in thick LNMO Li-ion battery electrodes
Elucidating the reduction mechanism of Lithium bis(oxalato)borate
Ingår i Journal of Physical Chemistry Letters, s. 2537-2541, 2024
- DOI för Elucidating the reduction mechanism of Lithium bis(oxalato)borate
- Ladda ner fulltext (pdf) av Elucidating the reduction mechanism of Lithium bis(oxalato)borate
The Role of Oxygen in Automotive Grade Lithium-Ion Battery Cathodes: An Atomistic Survey of Ageing
Ingår i Journal of Materials Chemistry A, s. 2465-2478, 2024
- DOI för The Role of Oxygen in Automotive Grade Lithium-Ion Battery Cathodes: An Atomistic Survey of Ageing
- Ladda ner fulltext (pdf) av The Role of Oxygen in Automotive Grade Lithium-Ion Battery Cathodes: An Atomistic Survey of Ageing
Ingår i Journal of Power Sources, 2024
- DOI för Visualizing ageing-induced heterogeneity within large prismatic lithium-ion batteries for electric cars using diffraction radiography
- Ladda ner fulltext (pdf) av Visualizing ageing-induced heterogeneity within large prismatic lithium-ion batteries for electric cars using diffraction radiography
Understanding Lithium-Ion Conductivity in NASICON-Type Polymer-in-Ceramic Composite Electrolytes
Ingår i ACS Applied Energy Materials, s. 4609-4619, 2024
- DOI för Understanding Lithium-Ion Conductivity in NASICON-Type Polymer-in-Ceramic Composite Electrolytes
- Ladda ner fulltext (pdf) av Understanding Lithium-Ion Conductivity in NASICON-Type Polymer-in-Ceramic Composite Electrolytes
Ingår i Inorganic Chemistry, s. 2909-2918, 2024
- DOI för Tailoring the Photophysical Properties of a Homoleptic Iron(II) Tetra N-Heterocyclic Carbene Complex by Attaching an Imidazolium Group to the (Câ§Nâ§C) Pincer Ligand-A Comparative Study
- Ladda ner fulltext (pdf) av Tailoring the Photophysical Properties of a Homoleptic Iron(II) Tetra N-Heterocyclic Carbene Complex by Attaching an Imidazolium Group to the (Câ§Nâ§C) Pincer Ligand-A Comparative Study
Ingår i Journal of Physical Chemistry A, s. 1163-1172, 2024
- DOI för A Simple Electron-Density Based Force Field Model for High-Energy Interactions between Atoms and Molecules
- Ladda ner fulltext (pdf) av A Simple Electron-Density Based Force Field Model for High-Energy Interactions between Atoms and Molecules
Ingår i Journal of Power Sources, 2024
- DOI för Gas evolution in large-format automotive lithium-ion battery during formation: Effect of cell size and temperature
- Ladda ner fulltext (pdf) av Gas evolution in large-format automotive lithium-ion battery during formation: Effect of cell size and temperature
Ingår i ChemSusChem, 2024
- DOI för Revealing the Structural Evolution of Electrode/Electrolyte Interphase Formation during Magnesium Plating and Stripping with operando EQCM-D
- Ladda ner fulltext (pdf) av Revealing the Structural Evolution of Electrode/Electrolyte Interphase Formation during Magnesium Plating and Stripping with operando EQCM-D
A Story of Three Levels of Sophistication in SCF/KS-DFT Orbital Optimization Procedures
Ingår i Journal of Physical Chemistry A, s. 2472-2486, 2024
- DOI för A Story of Three Levels of Sophistication in SCF/KS-DFT Orbital Optimization Procedures
- Ladda ner fulltext (pdf) av A Story of Three Levels of Sophistication in SCF/KS-DFT Orbital Optimization Procedures
Ingår i Scientific Reports, 2024
- DOI för Bio-based anode material production for lithium–ion batteries through catalytic graphitization of biochar: the deployment of hybrid catalysts
- Ladda ner fulltext (pdf) av Bio-based anode material production for lithium–ion batteries through catalytic graphitization of biochar: the deployment of hybrid catalysts
Ingår i Scientific Reports, 2024
- DOI för Fabricating high-purity graphite disk electrodes as a cost-effective alternative in fundamental electrochemistry research
- Ladda ner fulltext (pdf) av Fabricating high-purity graphite disk electrodes as a cost-effective alternative in fundamental electrochemistry research
Ingår i Applied Surface Science, 2024
- DOI för Facile fabrication of AgBr/HCCN hybrids with Z-scheme heterojunction for efficient photocatalytic hydrogen evolution
- Ladda ner fulltext (pdf) av Facile fabrication of AgBr/HCCN hybrids with Z-scheme heterojunction for efficient photocatalytic hydrogen evolution
Ingår i RSC Advances, s. 12807-12816, 2024
- DOI för Treatment of carbon electrodes with Ti3C2Tx MXene coating and thermal method for vanadium redox flow batteries: a comparative study
- Ladda ner fulltext (pdf) av Treatment of carbon electrodes with Ti3C2Tx MXene coating and thermal method for vanadium redox flow batteries: a comparative study
Ingår i ACS Applied Materials and Interfaces, s. 14799-14808, 2024
- DOI för Elucidating the Lithiation Process in Fe3−δO4 Nanoparticles by Correlating Magnetic and Structural Properties
- Ladda ner fulltext (pdf) av Elucidating the Lithiation Process in Fe3−δO4 Nanoparticles by Correlating Magnetic and Structural Properties
Ingår i Journal of the Electrochemical Society, 2024
- DOI för Spatially and Chemically Resolved Degradation of Fluorine-Free Electrolyte on Silicon/Graphite Surfaces
- Ladda ner fulltext (pdf) av Spatially and Chemically Resolved Degradation of Fluorine-Free Electrolyte on Silicon/Graphite Surfaces
Ingår i Fire safety journal, 2024
- DOI för Uncertainties in the use of oxygen consumption calorimetry for heat release measurements in lithium-ion battery fires
- Ladda ner fulltext (pdf) av Uncertainties in the use of oxygen consumption calorimetry for heat release measurements in lithium-ion battery fires
Carbon-negative valorization of biomass waste into affordable green hydrogen and battery anodes
Ingår i International journal of hydrogen energy, s. 459-471, 2024
- DOI för Carbon-negative valorization of biomass waste into affordable green hydrogen and battery anodes
- Ladda ner fulltext (pdf) av Carbon-negative valorization of biomass waste into affordable green hydrogen and battery anodes
Distributed electrified heating for efficient hydrogen production
Ingår i Nature Communications, 2024
- DOI för Distributed electrified heating for efficient hydrogen production
- Ladda ner fulltext (pdf) av Distributed electrified heating for efficient hydrogen production
Reversible Hydration Enabling High-Rate Aqueous Li-Ion Batteries
Ingår i ACS Energy Letters, s. 959-966, 2024
- DOI för Reversible Hydration Enabling High-Rate Aqueous Li-Ion Batteries
- Ladda ner fulltext (pdf) av Reversible Hydration Enabling High-Rate Aqueous Li-Ion Batteries
Ingår i Journal of Applied Physics, 2024
- DOI för First-principles calculations of defects and electron-phonon interactions: Seminal contributions of Audrius Alkauskas to the understanding of recombination processes
- Ladda ner fulltext (pdf) av First-principles calculations of defects and electron-phonon interactions: Seminal contributions of Audrius Alkauskas to the understanding of recombination processes
Origin of the Hydrophobic Behaviour of Hydrophilic CeO2
Ingår i Angewandte Chemie International Edition, 2023
- DOI för Origin of the Hydrophobic Behaviour of Hydrophilic CeO2
- Ladda ner fulltext (pdf) av Origin of the Hydrophobic Behaviour of Hydrophilic CeO2
BATTERY 2030+ and its Research Roadmap: A Bibliometric Analysis
Ingår i ChemSusChem, 2023
- DOI för BATTERY 2030+ and its Research Roadmap: A Bibliometric Analysis
- Ladda ner fulltext (pdf) av BATTERY 2030+ and its Research Roadmap: A Bibliometric Analysis
Metal-Ion Intercalation Mechanisms in Vanadium Pentoxide and Its New Perspectives
Ingår i Nanomaterials, 2023
- DOI för Metal-Ion Intercalation Mechanisms in Vanadium Pentoxide and Its New Perspectives
- Ladda ner fulltext (pdf) av Metal-Ion Intercalation Mechanisms in Vanadium Pentoxide and Its New Perspectives
Ingår i Journal of Power Sources, 2023
- DOI för A surrogate-assisted uncertainty quantification and sensitivity analysis on a coupled electrochemical-thermal battery aging model
- Ladda ner fulltext (pdf) av A surrogate-assisted uncertainty quantification and sensitivity analysis on a coupled electrochemical-thermal battery aging model
Kontakt
- Om du har några frågor om vår forskning så är du välkommen att kontakta programansvarig professor Daniel Brandell.
- Daniel Brandell