Materials Science
Metal-Ion Dynamic Nuclear Polarization NMR – A Novel Tool for Studying MOF-based Materials
Ilia B. Moroz - @IliaMoroz92
Host-guest interactions in MOFs are key to their performance in various applications. Solid-state NMR can probe these interactions; however, with limited sensitivity. I will demonstrate how endogenous metal-ion DNP can tackle this challenge, keeping MOF pores empty for guests, and discuss the effect of MOFs mobility and molecular O2 on the DNP efficacy.
Electrophoretic NMR Reveals Migrating Solvation Structures in Li-ion Battery Electrolytes
David Halat - @davidhalat
We report 1H, 19F, and 7Li electrophoretic NMR (eNMR) measurements, which directly quantify ion and solvent motion under an electric field, to reveal solvent motion driven by cation–solvent coordination in Li-ion battery electrolytes. We further corroborate molecular dynamics solvation motifs by rationalizing concentration-dependent 1H NMR shifts through DFT calculations.
Solid-state NMR Application in Lithium Polymer Batteries
Vestince Balidi Mbayachi - @vestince
NMR is an exceptional and a practical advanced diagnostic technique for studying energy storage materials. Its accuracy and high resolution make NMR essential for investigating the phase structure and ion mobility of batteries. My presentation focuses on ex-situ characterization of polymer electrolyte in lithium batteries using solid-state NMR.
Understanding the Stages of Lithium Ion Intercalation in Graphite Electrode in Lithium-Ion Batteries (LIBs) using NMR Spectroscopy
Maria George - @Maria_Shebin
7Li MAS-NMR is used to characterise the stages of lithiation in graphite electrode in LIBs. Results are paired with XRD spectra of each stage to understand the stoichiometry of lithiation. Deeper understanding of the lithiation mechanism combined with lithium ion diffusion studies will be used to improve electrode performance.
Operando magnetic resonance spectroscopy in sodium ion batteries
Isuru Eranda Gunathilaka Adikari Mudiyanselage - @IsuruGunathila5
Sodium-ion batteries are emerging as a viable alternative to lithium battery technology. Our current project uses operando NMR techniques to study internal chemical changes of certain sodium battery systems, investigating the effect of a small amount of water in an ionic liquid electrolyte on the growth of microstructural sodium metal.
Towards Pulsed DNP at 100 Tesla
Alexander Barnes - @MagnetXander
I have a dream. I dream of hundreds and thousands of 100 Tesla Pulsed Dynamic Nuclear Polarization NMR spectrometers sitting on bench-tops and equipped with magic angle spinning spheres spinning a million times a second. To make this dream a reality, talented, ambitious, and dedicated scientists at the ETH Zurich are developing new magnets, microwave technology, and MAS instrumentation. Let me tell you about it.
Investigating the Surface Adsorption Dynamics of Lithium Ions at the Anode-Electrolyte Interface using Nuclear Magnetic Resonance Spectroscopy
Shakked Schwartz - @ShakkedSchwartz
Efficient cationic transport at the anode-electrolyte interface is crucial for Li-ion battery performance. Directly observing this interface and surface-adsorbed Li-ions is a great challenge, which we address by implementing Lithium – Dark-State Exchange Saturation Transfer, enabling the elucidation of the surface adsorption process and its correlation with the corresponding surface chemistry.
Using Machine Learning to Aid in NMR Crystallographic Refienements of Siliceous Zeolites
Maxwell Venetos - @MaxwellVenetos
By combining Si-29 2D J spectra with equivariant graph neural networks, we have developed a rapid structure refinement strategy for crystalline solids. We demonstrate the use of this strategy with the refinement of siliceous zeolite ZSM-12.
NOESY Analysis of Choline Chloride-Based Deep Eutectic Solvents
Sarah Anderson - @sanderson9135
The initial goal of this research was to reproduce a NMR study by Delso et al. which evidenced the existence of a hydrogen bonding network. Each solvent contained choline-chloride, a hydrogen bond acceptor, and water. Previous studies provided a qualitative analysis, evidenced by the Nuclear Overhauser Effect. Through the analysis of nOe peak intensities with varied mixing time one may understand this network quantitatively.
Investigating rare earth doping in a halide perovskite using solid-state NMR
Thiago Rubio - @thi_53
Ytterbium-doped halide perovskites are known to display the quantum cutting effect: one high-energy photon is converted into two low-energy photons. Dry mechanosynthesis, a simple, yet powerful method, was used to make the chloride perovskites, and NMR spectroscopy was used to analyze the effects of the doping in the perovskite structure.
First 125Te MAS NMR of tellurium halide perovskites
Dominik J. Kubicki - @DominikJKubicki
We developed 125Te MAS NMR of A2TeX6 compounds, where A = Cs, MA, and X = I, Br, Cl. In addition to exploring the chemical shift range, we observed a range of fascinating spin physics phenomena and determined how to use them to study dynamic processes.
Probing Multidimensional Metal Halides at the X-site using 79/81Br NMR, NQR, and DFT
Riley Hooper - @RileyHooper97
Metal halide materials offer optoelectronic tunability through compositional variation but feature complicated phase behaviour and dynamic properties, with the halide site being integral to such behaviour. We use bromine NMR, NQR, and DFT to study a series of cesium lead bromides and extend these insights to the analogous Cl/I materials.