A5013141521- Ionic liquids properties and applications
- Electrochemical Analysis and Applications
- Supercapacitor Materials and Fabrication
- Molecular Junctions and Nanostructures
- Analytical chemistry methods development
- Catalysis and Oxidation Reactions
- Extraction and Separation Processes
- Advancements in Battery Materials
- Advanced Battery Materials and Technologies
- Spectroscopy and Quantum Chemical Studies
- Electrostatics and Colloid Interactions
- Electrodeposition and Electroless Coatings
- Analytical Chemistry and Sensors
- Fuel Cells and Related Materials
- Electrochemical sensors and biosensors
- Conducting polymers and applications
- Force Microscopy Techniques and Applications
- Electrocatalysts for Energy Conversion
- Chemical and Physical Properties in Aqueous Solutions
- Machine Learning in Materials Science
- Advanced battery technologies research
- Gas Sensing Nanomaterials and Sensors
- Surface and Thin Film Phenomena
- Catalytic Processes in Materials Science
- Personal Information Management and User Behavior
University of Tartu
2016-2024
Nowadays, density functional theory (DFT)-based high-throughput computational approach is becoming more efficient and, thus, attractive for finding advanced materials electrochemical applications. In this work, we illustrate how theoretical models, methods, and informatics techniques can be put together to form a simple DFT-based throughput workflow predicting physicochemical properties of room-temperature ionic liquids. The developed has been used screening set 48 pairs analyzing the...
Molecular dynamics (MD) simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite numerous advances in simulation of electrodes, they fail accurately represent electronic structure materials such as graphite. In this work, simple parameterization method that allows tune metallicity electrode based quantum chemistry calculation density states (DOS)...
Ionic liquids (IL) are promising electrolytes for electrochemical applications due to their remarkable stability and high charge density. Molecular dynamics simulations essential better understanding the complex phenomena occurring at electrode-IL interface. In this work, we have studied interface between graphene 1-ethyl-3-methyl-imidazolium tetrafluoroborate IL, using density functional theory-based molecular variable surface densities. We disassembled electrical double layer potential...
Carbon materials have a range of properties such as high electrical conductivity, specific surface area, and mechanical flexibility are relevant for electrochemical applications. utilized in energy conversion-and-storage devices along with electrolytes complementary properties. In this work, we study the interaction highly concentrated (ionic liquids) at model carbon (circumcoronene) using density functional theory methods. Our results indicate decisive role dispersion interactions that...
In this study, we investigated the graphene-ionic liquid (EMImBF4) interface to clarify effects of ambient temperature and potential on differential capacitance. We complemented molecular dynamics simulations with density functional theory calculations unravel electrolyte electrode contributions As a result, show: (1) relation characteristic saddle points capacitance-potential curve structural changes; (2) smearing effect local structure and, consequently, capacitance; (3) rationalization...
In this Letter, we report the first observation of capacitance–potential hysteresis at ionic liquid | electrode interface in atomistic molecular dynamics simulations. While modeling differential capacitance dependence on potential scan direction, detected two long-living types interfacial structure for BMImPF6 specific charge densities gold Au(111) surface. These structures differ how counterions overscreen surface charge. The high barrier transition from one to another slows down...
Classical electrochemical and microscopy methods were used to characterize the interfacial processes of adsorption chloride ions from ionic liquids at Bi(111) single crystal electrode. The mixture 1-ethyl-3-methylimidazolium tetrafluoroborate was electrochemically characterized by using cyclic voltammetry impedance spectroscopy. In situ scanning tunneling images showed formation superstructures electrode's surface over an extended period time. specific reaches equilibrium state in a more...
Computational chemistry is a powerful tool for the discovery of novel materials. In particular, it used to simulate ionic liquids in search electrolytes electrochemical applications. Herein, choice computational method not trivial, as has be both efficient and accurate. Density functional theory (DFT) methods with appropriate corrections systematic weaknesses can give precision close that post-Hartree--Fock coupled cluster fraction their cost. Thence, we have evaluated performance recently...
In this study, electrochemical impedance spectroscopy and in situ STM measurements have been used to investigate the interface between a Cd(0001) single-crystal electrode an ionic liquid electrolyte containing organic additive. The addition of 4,4ʹ-bipyridine clearly influenced interfacial structure properties by forming adlayer on surface during experiment. Furthermore, potential range under adsorbed undergoes structural changes, as seen both cyclic voltammograms capacitance–potential...
Abstract On the example of 40 ion pairs (5 cations times 8 anions), this study demonstrates how core‐level binding energy values can be calculated and used to plot theoretical spectra at low computational cost using density functional theory methods. Three approaches for obtaining are based on delta Kohn–Sham (ΔKS) calculations, 1s KS orbital energies, atomic charges. The ΔKS results show reasonable agreement with available experimental X‐ray photoelectron data. energies correlate well...
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite numerous advances in simulation of electrodes, they fail accurately represent electronic structure materials such as graphite. In this work, we introduce simple parameterization method that allows tune metallicity electrode based quantum chemistry calculation density...
Understanding processes at the molecular level solid-liquid interface is essential to improving and developing novel technologies in electrochemistry, electronics, catalysis, corrosion inhibition, electrodeposition of metals, formation composite layers, energy storage devices. Self-assembled monolayers (SAMs) play a significant role many those applications their improvements [1-2]. At same time, characteristics SAMs depend on aspects, like individual molecules forming monolayer, interactions...
Influence of specific micropore-, mesopore and total surface areas pore volumes other porosity characteristics on the electrochemical parameters power density devices will be discussed [1-3]. Many ionic liquids (EtMeImBF 4 , Et B(CN ) etc.) organic (Et 3 MeNBF NBF PrNBF inorganic salts (LiBF NaBF LiClO NaClO LiPF 6 NaPF Rb 2 SO Li Na LiI, NaI, NaBr, LiBr, LiCl, NaCl, CsBF Cs carborane, based electrolytes in various solvents (H O, acetonitrile, ethyl methyl carbonate, propylene diethyl...
The self-assembly of organic molecules into ordered structures on the electrode’s surface offers various options for functionalisation. formation nanostructures also provides insights subtle interplay interactions between electrode, adsorbate, and electrolyte 1 . detailed description adsorption processes thus contributes to development molecular wires, junctions, switches. Various studies have focused a hybrid inorganic-organic interface in vacuum or aqueous electrolytes 2–5 Using ionic...
Interactions and processes that determine the characteristics of electrode–ionic liquid (IL) interface are crucial for developing fundamental understanding various applications 1-2 . This implies expected progress electrochemical energy storage devices other appliances relies on success describing these interfacial systems in detail. Various factors define properties any electrode-electrolyte system 3 These can be roughly divided into groups: electrode-related (the effect surface structural...
Abstract Research-based education is a long-standing tradition at the University of Tartu (UT). Basic knowledge electrochemistry and principles developing electrochemical devices have been taught implemented UT since 1960. For instance, during then, self-made alkaline electrolysers were used to generate hydrogen. The hydrogen was further purified saturate aqueous non-aqueous electrolytes. fundamental research has formed solid background on which development supercapacitors Na + -ion or Li...
We introduce the potential of monolayer charge (PMC) as a new milepost in electrical double-layer (EDL) studies. have estimated PMC values for interfaces Au(111) and set frisbee-shaped polycyclic heteroaromatic hydrocarbon ions using density functional theory (DFT) calculations. The results suggest that increasing area allows formation ionic monolayers at experimentally achievable potentials. provide an analytical expression between ion area, surface--ion distance, charge, corresponding...