• Home
  • Katrin Forster-Tonigold
Katrin Forster-Tonigold

Katrin Forster-Tonigold
Helmholtz Institute Ulm

About

30
Publications
5,820
Reads
How we measure 'reads'
A 'read' is counted each time someone views a publication summary (such as the title, abstract, and list of authors), clicks on a figure, or views or downloads the full-text. Learn more
1,173
Citations

Publications

Publications (30)
Article
Full-text available
In this work we aim towards the molecular understanding of the solid electrolyte interphase (SEI) formation at the electrode electrolyte interface (EEI). Herein, we investigated the interaction between the battery-relevant ionic liquid (IL) 1-butyl-1-methylpyrrolidinium bis(trifluoromethyl-sulfonyl)imide (BMP-TFSI), Li and a Co3O4(111) thin film mo...
Article
Full-text available
Aiming at a molecular level understanding of the processes at the electrode|electrolyte interface (EEI), we investigated the interaction between the battery-relevant Ionic Liquid (IL) 1-butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide ([BMP]+[TFSI]‒), Li and CoO(111) thin films on Ru(0001) as a model study of the solid|electrolyte inte...
Article
Over the past years, density functional theory (DFT) became a widely approved and successfull method for calculating properties of various materials and molecules. Especially suited for systems with delocalized electrons like metals, the efficient treatment of van der Waals-interaction remained a problem for DFT functionals within the Generalized G...
Article
Full-text available
We report results of a combined experimental and computational model study on the interaction of the battery-relevant Ionic Liquid (IL) 1-butyl-1-methylpyrrolidinium bis(tri-fluoromethylsulfonyl)imide ([BMP]+[TFSI]‒) with Li on pristine highly oriented pyrolytic graphite (HOPG), which aims at a molecular/atomic level understanding of the processes...
Article
Aiming at a better understanding of the solid-electrolyte interphase formation in Li ion batteries (LIBs), we have investigated the interaction of ultrathin films of ethylene carbonate (EC), which is a key solvent of battery electrolytes, with pristine and lithiated highly oriented pyrolitic graphite (HOPG) and with post-deposited Li. Employing X-r...
Data
Large-scale STM images after vapor deposition of a [BMP]+[TFSI]− (sub-)monolayer on Ag(111) (a), Au(111) (b), HOPG(0001) (c), Cu(111) (d), and TiO2(110) (e) at RT and subsequent cooling to 100 K. On the more reactive Cu(111) surface, the IL was adsorbed at 200 K to avoid decomposition. STM imaging was also conducted at 100 K. A molecular representa...
Article
Full-text available
Ionic liquids (ILs) are considered as attractive electrolyte solvents in modern battery concepts such as Li-ion batteries. Here we present a comprehensive review of results of previous model studies on the interaction of the battery relevant IL 1-butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide ([BMP] + [TFSI] ‒ ) with a series of stru...
Article
The structure of a liquidwater layer on Pt(111) has been studied by ab initiomolecular dynamics simulations based on periodic density functional theory calculations. First the reliability of the chosen exchange-correlation function has been validated by considering water clusters, bulk icestructures, and bulk liquidwater, confirming that the disper...
Article
The interaction between (sub-)monolayers of the ionic liquid (IL) 1-butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide [BMP]+[TFSA]‒ and graphite(0001), which serves as a model for the anodeǀelectolyte interface in Li-ion batteries, was investigated under ultrahigh vacuum (UHV) conditions in a combined experimental and theoretical approa...
Article
Possible adsorbate induced reconstruction effects of methanethiolate (MeS) and methaneselenolate (MeSe) on Au(111) are studied employing density functional theory (DFT). For the purposes of this study these simple alkanechalcogenates prove to be representative models for chalcogenate molecules with larger rest groups. MeS and MeSe show very similar...
Article
In spite of the strong relevance of electrochemical energy conversion and storage, the atomistic modeling of structures and processes in electrochemical systems from first principles is hampered by severe problems. Among others, these problems are associated with the theoretical description of the electrode potential, the characterization of interf...
Article
Full-text available
The structure of liquid water has been addressed by ab initio molecular dynamics simulations based on density functional theory. Exchange-correlation effects have been described by the popular PBE and RPBE functionals within the generalized gradient approximation as these functionals also yield satisfactory results for metals which is important to...
Article
Full-text available
Two mechanisms have been cited as the reason for unexpected work function decrease upon adsorption of electronegative adatoms: electron spillout depletion [Michaelides et al., Phys. Rev. Lett., 2003, 90, 246103] and polarization of the adatom [Roman et al., Phys. Rev. Lett., 2013, 110, 156804]. We attempt to bridge the two pictures in this work. Wo...
Article
Full-text available
The properties of a halogen-covered platinum(111) surface have been studied by using density functional theory (DFT), because halides are often present at electrochemical electrode/electrolyte interfaces. We focused in particular on the halogen-induced work function change as a function of the coverage of fluorine, chlorine, bromine and iodine. For...
Article
Full-text available
The vibrational spectrum of a thiolate-based self-assembled monolayer fabricated by the adsorption of benzylmercaptan on a Au(111) substrate is studied using a combined experimental and theoretical approach employing infrared reflection absorption spectroscopy and density functional theory. The vibrational spectra are derived both using a finite di...
Article
The interaction between an adsorbed 1-butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide [BMP][TFSA] ionic liquid (IL) layer and a Ag(111) substrate, under ultrahigh vacuum (UHV) conditions, was investigated in a combined experimental and theoretical approach, by high-resolution scanning tunneling microscopy (STM), X-ray photoelectron sp...
Article
Full-text available
The role of the configuration of metal surface atoms in the interaction between individual large, planar organic molecules and a metal substrate was investigated by low-temperature scanning tunneling microscopy and density functional theory calculations, including a semi-empirical correction scheme to account for dispersion effects. As test case, w...
Article
Full-text available
The accuracy and reliability of the density functional theory (DFT)-D approach to account for dispersion effects in first-principles studies of water-metal interfaces has been addressed by studying several water-metal systems. In addition to performing periodic DFT calculations for semi-infinite substrates using the popular PBE and RPBE functionals...
Article
Supramolecular building blocks: The adsorption of the oligopyridine isomers 2,4′-BTP and 3,3′-BTP on graphite (see picture) is studied with force field and dispersion-corrected density functional theory (DFT-D) methods. Whereas the used force fields yield different adsorption geometries and strongly varying adsorption energies, the adsorption energ...
Article
The role of the configuration of metal surface atoms in the interaction between individual large, planar organic molecules and a metal substrate was investigated by low-temperature scanning tunneling microscopy and density functional theory calculations, including a semi-empirical correction scheme to account for dispersion effects. As test case, w...
Article
We present how dramatically the nonequilibrium nature of an oppositely charged polyelectrolyte/surfactant mixture can affect the interfacial properties. We show for the first time that the cliff edge peak in the surface tension of the poly(diallyldimethylammonium chloride)/sodium dodecyl sulfate system is produced as a direct result of depletion of...
Article
Full-text available
Self assembled monolayers (SAMs) made from an aromatic organodithiol, 2-mercaptomethylbenzenethiol (C(6)H(4)SHCH(2)SH) on Au(111) have been investigated in the context of a combined experimental and theoretical approach. The SAMs prepared by immersion of an Au-substrate in corresponding ethanolic solutions were characterized using scanning tunnelin...
Article
Full-text available
The adsorption of benzene, thiophene, and pyridine on the (111) surface of gold and copper have been studied using density functional theory (DFT). Adsorption geometries and energies as well as the nature of bonding have been analyzed and compared to experimental results. Dispersion effects between neighboring molecules and between molecules and th...
Article
We have exploited the spatial and kinetic resolution of ellipsometry to monitor the lateral movement of inhomogeneous patches of material in mixed adsorption layers of poly(ethylene imine) and sodium dodecyl sulfate at the air/liquid interface. We show that the choice of sample preparation methods can have a profound effect on the state of the inte...
Article
The influence of the substrate and the deposition conditions-vapor deposition versus deposition from solution-on the structures formed upon self-assembly of deposited bis(terpyridine) derivative (2,4'-BTP) monolayers on different hexagonal substrates, including highly oriented pyrolytic graphite (HOPG), Au(111), and (111)-oriented Ag thin films, wa...

Network

Cited By