bluuebunny/crossref_metadata_2025_split huggingface dataset:
Mathematical Framework to Model Electrodeposition/Stripping in Li-Metal Batteries during Cycling
Authors: Telmasre Tushar , Jang Taejin , Mishra Lubhani , Subramanian Venkat R. 
Published: August 2024

Li-metal batteries, often heralded as the next frontier in energy storage technology, boast remarkable characteristics such as high energy density. Unlike traditional lithium-ion batteries, Li-metal batteries incorporate a lithium-metal anode, which significantly enhances their energy density. This higher energy density translates to a substantial increase in the amount of energy that can be stored in a given volume or weight, paving the way for more powerful and longer-lasting energy solutions[1–3]. However, significant shortcomings do exist, such as uneven Li-Metal deposition, dendrite formation, dead lithium, etc.[4] These phenomena are different than what are usually observed in Li-ion batteries with intercalation chemistry and lead to issues such as poor cycle life, low coulumbic efficiency, and safety concerns.[3]
Mathematical modeling is a promising approach to studying the physicochemical processes involved in the Li-metal batteries to understand the morphology changes during cycling. The plating and stripping of the lithium metal on the anode during cycling can be modeled as a moving boundary problem.[5] Since the process involves a shrinking and expanding electrolyte domain, moving boundary problems call for the fastidious implementation of the model equations and boundary conditions.[6]
In this talk, we will show the general mathematical framework involved in modeling Li-metal batteries in 1D systems. It expands upon the importance of carefully implementing boundary conditions to tackle the mass conservation issue that arises while cycling the model. It will also touch upon the additional complexities associated with expanding the model to 2D systems with convection in the electrolyte phase.
References:

Wang J, Ge B, Li H, et al (2021) Challenges and progresses of lithium-metal batteries. Chem Eng J 420:129739. https://doi.org/10.1016/j.cej.2021.129739

Wang R, Cui W, Chu F, Wu F (2020) Lithium metal anodes: Present and future. J Energy Chem 48:145–159. https://doi.org/10.1016/j.jechem.2019.12.024

Liu J, Bao Z, Cui Y, et al (2019) Pathways for practical high-energy long-cycling lithium metal batteries. Nat Energy 4:180–186. https://doi.org/10.1038/s41560-019-0338-x

Bandhauer TM, Garimella S, Fuller TF (2011) A Critical Review of Thermal Issues in Lithium-Ion Batteries. J Electrochem Soc 158:R1. https://doi.org/10.1149/1.3515880

Mishra L, Subramaniam A, Jang T, et al (2021) Perspective—Mass Conservation in Models for Electrodeposition/Stripping in Lithium Metal Batteries. J Electrochem Soc 168:092502. https://doi.org/10.1149/1945-7111/ac2091

Jang T, Mishra L, Subramaniam A, et al (2023) Addressing Mass Conservation in Two-dimensional Modeling of Lithium Metal Batteries with Electrochemically Plated/Stripped Interfaces. J Electrochem Soc 170:110516. https://doi.org/10.1149/1945-7111/ad0510
(Invited) Engineering the Switching Kinetics of Valence Change-Based Memristive Devices for Neuromorphic Computing
Authors: Sarantopoulos Alexandros , Dittmann Regina 
Published: August 2024

Memristive devices based on the valence mechanism are highly interesting candidates for the use as hardware representation of synapses in neuromorphic computing. The memristive model system SrTiO3 exhibit gradual switching and can be tuned between short-term and long-term plasticity. We will discuss the impact of the switching kinetics on the gradual switching mode and provide general guidelines for the design of gradual switching systems. Moreover, we present an approach to accelerate the switching kinetics of SrTiO3 by up to 103 times, or reduce the operating voltage by ≈ 30% to maintain the switching speed.
Our approach is to introduce a low thermal conductivity layer inside the active electrode of the active electrode of the devices, which blocks the heat dissipation caused by Joule heating during switching. Our method leaves the switching layer and its interfaces with the electrodes intact, while the use of HfO2 and TaOx as the heat blocking layers ensures ease of fabrication and CMOS compatibility. We will demonstrate that this approach is transferable to other more common material systems.
Effect of Chemical Doping on Ion Transport in Sulfide Solid Electrolytes
Authors: Shreyas Varun , Gupta Saransh , Chertmanova Sabina Zakhidovna , Halacoglu Selim , Arnold William Richard , Wang Hui , Narayanan Badri 
Published: August 2024

Rechargeable solid-state batteries (SSBs) offer tremendous promise as a safe and energy-dense storage technology for use in electric transportation, robotics, and portable electronics. Lithium argyrodites (e.g., Li7PS6, and its halogen-doped derivatives) have emerged as a lucrative class of solid-state electrolytes (SSEs) for SSBs owing to their high Li-ion conductivity (~10-3 S/cm), good elastic stiffness (~30 GPa), and low flammability. Meanwhile, sulfide-based solid electrolytes such as Na3SbS4 (NSS) also showcase substantial potential for SSBs with their high theoretical specific capacity, enhanced safety, and abundance of resources. Despite their promise, both lithium and sodium-based SSBs remain far from commercialization due to lack of atomic-scale understanding of ion-conduction, charge transport, structural evolution, and interfacial reactions (e.g., dendrite growth, electrolyte decomposition etc.). Here we employ a combination of density functional theory calculations, ab initio molecular dynamics simulations, and nudged elastic band calculations to understand ion transport mechanism in chemically doped lithium argyrodites and NSS.
In lithium-based systems, using accurate materials modeling, we design fluorine-containing argyrodite electrolytes that offers enhanced Li-ion conduction facilitated by unique Li-disorder induced by fluorine and other halogen co-dopants. Our results show the opening up of new pathways for Li inter-cage hops in these fluorine -containing argyrodite electrolytes which increases the Li-ion conductivity. In the case of sodium-based systems, we focus on atomic-scale mechanisms underlying Na-ion conduction in the presence of cation dopants. Ab initio molecular dynamics simulations reveal the significant impact of cation dopants on NSS, where the introduction of charge-compensating Na-vacancies enhances Na-ion conduction. The size of the cation dopant is found to be a critical factor, with examples such as Ca-doped NSS (rCa2+
/ rNa+
= 0.98) showing a conductivity approximately 10 times that of pristine NSS, while larger Ba2+ as a dopant (rBa2+
/ rNa+
= 1.35) hinders Na-ion hops due to local strain, resulting in a Na-ion conductivity ~5 times that of NSS. We will discuss these results in the context of accelerating design of novel solid-state electrolytes for long-lived, stable, and high-energy density SSBs.
Electrochemical Characterization of Non-Aqueous and Aqueous Gel Polymer Electrolytes for Zinc-Ion Fiber Batteries
Authors: Leifer Benjamin Henry , Stavola Alyssa M. , Gallaway Joshua W 
Published: August 2024

The increasing miniaturization of integrated circuits has enabled a wide variety of new applications for embedded sensors and smart devices. Miniaturization of their power sources, however, has lagged in comparison. There are many challenges to devising a space-conscious battery, including the power density, mechanical stability, and chemical safety. Batteries made in fiber formats are of interest for use in wearable electronics. Recent studies have shown the feasibility of Li-ion battery chemistries in drawn polymer fibers via thermally induced phase separation (TIPS)1,2 but key performance gaps in safety and reliability of these fiber batteries remain.
In addition to Li-ion, zinc-manganese dioxide (Zn-MnO2) chemistries are particularly good candidates for fiber format batteries due to their relatively low raw material cost, low reactivity, and tolerance of environmental contaminants such as water. Our work has focused on two Zn-MnO2 gel polymer electrolyte (GPE) cell formats: one non-aqueous polyvinylidene fluoride (PVDF) based gel polymer electrolyte, the other an aqueous polyvinyl alcohol (PVA) based GPE. In this work, we synthesize, characterize, and compare these two electrolyte formats head-to-head in both Zn-Zn symmetric cells and Zn-MnO2 full cells.
After the GPEs were synthesized, thermo-gravimetric analysis was used to characterize the gels and evaluate the feasibility of drawing the GPE of interest into fibers. We synthesized zinc salt containing PVDF-based GPEs and characterized them in ionic blocking cells via electrochemical impedance spectroscopy (EIS), achieving conductivities of 1.8 mS/cm2. We also assembled Zn-Zn symmetric cells, investigated key performance characteristics such as the transport number and the electrochemical stability window, and stably cycled them for over 500 hours at 0.5 mA/cm2. Lastly, we assembled Zn-MnO2 full cells to confirm the battery performance.
References:
(1) Lee, J. T.; Jo, C.; De Volder, M. Bicontinuous Phase Separation of Lithium-Ion Battery Electrodes for Ultrahigh Areal Loading. Proc. Natl. Acad. Sci.
2020, 117 (35), 21155–21161. https://doi.org/10.1073/pnas.2007250117.
(2) Khudiyev, T.; Grena, B.; Loke, G.; Hou, C.; Jang, H.; Lee, J.; Noel, G. H.; Alain, J.; Joannopoulos, J.; Xu, K.; Li, J.; Fink, Y.; Lee, J. T. Thermally Drawn Rechargeable Battery Fiber Enables Pervasive Power. Mater. Today
2022, 52, 80–89. https://doi.org/10.1016/j.mattod.2021.11.020.
Microstructure Characterizations of Electrodeposited Magnesium after Discharge/Charge Cycles for Rechargeable Magnesium Battery
Authors: Tsai Wei-Shiang , Wu Ying-Chen , Huang Yu-Shan , Chang Yung-Jen , Chu Peng-Wei 
Published: August 2024

Rechargeable magnesium (Mg) batteries attract lots of attention owing to their high theoretical volumetric energy density and low cost from the natural abundance of Mg. Additionally, Mg is less prone to dendrite growth during charging, improving the battery safety. While most studies of rechargeable Mg batteries focus on developing new electrolytes and their performances, the microstructure of the Mg metal anodes during discharge/charge cycles is not fully characterized. Therefore, in this report, we investigated the microstructure evolution of electrodeposited Mg after discharge/charge cycles on both a bulk Mg metal anode and a copper (Cu) current collector in an all phenyl complex (APC) electrolyte.
The electrodeposited Mg on both the Mg anode and the Cu current collector at a current density of 2.25 mA/cm2 with a capacity of 1.5 mAh/cm2 show uniform distributions of Mg grains with an average grain size of about 1 to 2 μm. Subsequent Mg stripping with intermediate current density (0.75 mA/cm2) results in non-uniform discharge holes and possible local exposure of the substrate underneath, which could deteriorate the anode integrity. In contrast, the stripped electrodeposited Mg at relatively large (2.25 mA/cm2) and small (0.25 mA/cm2) discharge current densities show dense and uniform discharged holes on the surface. The microstructure evolution of the electrodeposited Mg on different substrates will be discussed based on the plating/stripping overpotentials and the interfacial impedances of the electrodeposited Mg under different conditions.
Magnetic Field Mapping-Based Battery Management System (BMS) for Lead Acid Application
Authors: Vasconcelos Scarleth , Singh Pritpal , Lee Ross 
Published: August 2024

Lead Acid Batteries (LAB) are a widely used technology in Energy Storage Systems (ESS) due to their abundant and low-cost materials, non-flammable water-based electrolyte, and high recyclability rate. The main applications for LABs are in mobility, data centers, and telecommunications. According to the Consortium of Battery Innovation (CBI), the market for lead acid batteries is projected to increase 150 GWh between 2025 and 2030. Therefore, it is fundamental to identify emerging failure modes in LABs in ESS systems to reduce battery degradation and to extend the use life.
An important failure mode in flooded LABs is acid stratification. This research explores H+ concentration changes in H2SO4 (sulfuric acid) electrolyte as a correlation of acid stratification. The objective is to develop a non-invasive, non-destructive, and accurate real-time battery monitoring system. The Magnetic Field Probing (MFP) technique, popular in the medical imaging field, shows a promising solution for ESS performance evaluation. This technique can measure induced magnetic field changes based on variation in H+ concentration in the cell during cycling. See Figure. 1 (a). MFP provides early onset notification of stratification in flooded LABs with capability to discern other failure modes in non-flooded lead batteries.
A set of experimental trials measured pH and magnetic field variation of H2SO4 electrolyte. See Figure. 1 (a). The preliminary results demonstrated changes in electrolyte pH due to possible stratification. See Figure. 1 (b). A correlation between the output voltage resulting from the interaction of the induced magnetic field and the changes in the electrolyte concentration was found. See Figure 1(c) The optimal AC input frequency maximizes the induced magnetic field response. The value found for optimal AC input frequency was 32kHz, which depends on the physical properties of the magnetic field inductors (air core solenoid coils). The experimental results showed and concluded that the induced magnetic field across the tested cell is also inversely proportional to the distance between coils attached to the cell.
Further research involves the use of magneto-resistors to establish a magnetic field mapping in lead acid cells as they are being cycled. Magnetic field response is measured while lead acid cells are cycled from 100% to 20% state of charge range. In the future, this study will provide insights and findings to model and predict cell stratification in lead acid cells with electrochemical computational simulations.
Keywords: Energy storage systems, lead acid batteries, acid stratification, magnetic field, non-invasive method

Figure 1
On the Development of a Digital Data Management Platform for Battery Material and Processing Data
Authors: Oehm Jonas , Nebel Vincent , Beran Lisa , Perovic Milena , Gottschalk Laura , Haghipour Amir , Königer Veit , Gümbel Philip , Mutz Marcel , Kwade Arno , Presser Volker , Knoblauch Volker , Kraus Tobias 
Published: August 2024

Research on battery materials and systems is broader than ever and a large amount of data is being generated. The data collected is often challenging to correlate or compare because they are not compiled in a structured way since no generally uniform data structure exists yet in the battery field. Besides, manufacturing steps and analysis parameters vary enormously from laboratory scale to industrial scale, from research institutions to consortia.
Within the "DigiBatMat project" we have created a digital platform for battery material data and processing data that combines collected material data and knowledge within a defined structure based on taxonomies and ontologies. The structure of the digital platform was developed to cover the Battery LabFactory Braunschweig (BLB) pilot-scale production line for lithium-ion cells while being compatible with other battery production processes, for example at the laboratory bench scale. The platform’s underlying data structure is divided into an “electrode production” and “cell production” taxonomy, providing input modules for the most typical battery material and cell characterization methods. This approach offers a commercially available platform with a defined structure, which still allows flexibility for individual electrode and cell productions through option based input. Due to this structure, we aim to go beyond simple data storage by implementing functionalities that allow users to work with and analyze the data within the digital platform. Beside the functionalities we have implemented so far, which are shown here, we also aim to develop further functionalities that enable the identification of new correlations that are otherwise difficult or even impossible to obtain.
A consistent data set is necessary to build up and validate such a digital platform. Hence, we specifically generated “reference” data and tested their management and analysis with the platform. We focus on three key use cases of collecting process data and characterizing electrodes and cells properties along the production process. In one of these key use cases we compare state-of-the-art cathodes with Ni-rich active materials, namely NMC811 and NCA. Data are collected from cells with such cathodes with varying loadings and electrode densities. Characterization of the electrodes includes, among other things, microscope data analysis of the microstructure and electrochemical characterization such as electrochemical impedance spectroscopy and rate capability. By showing how raw data can be imported into the database, processed and analyzed, we aim to demonstrate the possibilities and advantages of our digital platform.
(Invited) Electrochemical Tuning of Thermoelectric Performance of Carbon Nanotubes
Authors: Yanagi Kazuhiro 
Published: August 2024

One-dimensional materials have potential for high performance thermoelectric energy conversion. To experimentally understand how one-dimensional electronic structures can enhance thermoelectric performance, we have investigated the thermoelectric properties of single walled carbon nanotubes (SWCNTs) such as the relationships among electronic structures, the location of Fermi-level, Seebeck coefficients, and Power factor by combining thermoelectric measurements and electrolyte gating techniques. Through the studies, we have revealed unique properties such as violation of thermoelectric trade-off, isotropic Seebeck coefficient, and gigantic power factor [1]. However, in addition to that, it is important to understand how the carrier density also affects the thermal conductivity of the carbon nanotube thin films for correct evaluation of ZT value. Therefore, we have developed a measurement system which can evaluate thermal conductivity by tuning the location of Fermi-level through electrochemical gating techniques. Time-domain thermoreflectance (TDTR) measurement is one of methods which can evaluate the thin film thermal conductivity. In conventional TDTR system, Al is used as metal transducer, but Al is electrochemical reactive, and thus it is very difficult to combine the TDTR measurements with electrochemical techniques. To solve this problem, we developed a TDTR system using Au as a metal transducer [2]. By using Au as a metal transducer, we can evaluate both the electrical and thermal properties at the same time. By using system, we can evaluate thermal properties of thin films during electrolyte gating, and have evaluated how the change of charrier density affects the thermal conductivity of carbon nanotube thin films [3]. By preparing the aligned single-walled carbon nanotube thin film, we evaluated the ZT value in the perpendicular direction to the nanotube axis as a function of carrier density. The ZT value in this direction can be maximized to be 0.1 by tuning the Femi-level around 1st van hove singularity [4].
References:
[1] Yanagi, JSAP Rev. 230424, (2023) [2] Ueji et al., Jpn. J. Appl. Phys. 58, 128006 (2019), Yuan et al., ACS Nano 15, 15902-15909 (2021) [3] Ueji et al., Appl. Phys. Lett. 117, 133104 (2020), Ueji et al., ACS Applied Nano Materials 5, 6100 (2022), [4] Ueji et al., in preparation.
Exploring the Photoluminescence Characteristics of Nitrogen-Doped Carbon Dots
Authors: Svrcek Vladimir , Dsouza Slavia Deeksha , Buerkle Marius , Maguire PAUL , Mariotti Davide 
Published: August 2024

Carbon dots, or C-Dots, are graphitic particles below 10 nm that exhibit room temperature photoluminescence (PL). The specific PL mechanism of C-Dots varies with synthesis paths and remains unresolved. This study utilizes direct current microplasmas for reliable and reproducible synthesis, exploring precursor outcomes and the discharge current's impact on surface chemistry and optical properties. The nitrogen-doped C-Dots (N-CQDs) synthesized display crystalline structures with a graphitic core, nitrogen doping, and a functionalized surface. Luminescence, originating from both core and surface states, can be finely controlled by adjusting synthesis conditions. N-CQDs, with a high photoluminescence quantum yield, hold promise for next-gen solar cell applications. The N-CQDs exhibit intriguing quantum-confined optical properties dependent on the level of nitrogen incorporation. Notably, the band energy structure of the N-CQDs is clarified, and they are integrated into a photovoltaic device as the photoactive layer, achieving an extraordinary open-circuit voltage of 1.8 V corroborating well with energy gat of CQDs and PL properties [1, 2]. We specifically highlight the use of nitrogen-doped C-Dots as an active absorbing layer in solar cells and discuss how doping can engineer their electrical, optical, and chemical properties. Nitrogen doping mainly occurs in the graphitic core as a substituted type of doping (63–67 atomic%), with enough to create emissive states without impacting the core structure. The optical and chemical properties remain stable even with re-dispersion, suggesting easy applicability for cellular imaging or optoelectronics [3]. Highly stable nitrogen-doped graphite quantum dots, prepared by atmospheric pressure microplasma, without post-synthesis treatments, yields stable, water-dispersible, and non-toxic quantum dots with a high PL quantum yield of approximately 70%.
References:

Carolan, C. Rocks, D. B. Padmanaban, P. Maguire, V. Svrcek and D. Mariotti Sustain. Energy Fuels 1, 1611–9 (2017).

D. Dsouzaa, M. Buerkle, P. Brunet, Ch.Maddi, D. B. Padmanaban, A. Morelli, A. F. Payam, P. Maguire, D. Mariotti and V. Svrcek, Carbon, 183, 1-11 (2021).

D. Dsouzaa, M. Buerkle, B. Alessi, P. Brunet, A. Morelli, A. F. Payam, P. Maguire, D. Mariotti and V. Svrcek, Nanotechnology 34, 505601 (2023).
Graphene Supported Silicon Nanocomposites As Anode for Lithium-Ion Batteries
Authors: Jang Dawoon , Kim Jung-Hyun , Park Sungjin 
Published: August 2024

This work indicates Silicon/Grphene (Si/G) nanocomposites anode on the performance in lithium-ion batteries (LIBs).
The self-assembled graphene aerogel and silicon (Si/G) anode materials with some surface defects have been successfully prpared by hydrothermal synthesis using chemically modified graphene oxide and commercial Si nanopowder (about 50 nm) as precursor. The morphologies and textural properties of as-obtained Si/G were investigated by scanning electron microscopy, X-ray photoelectron spectroscopy, and other sturucture techniques. The surface defects and electrical conductivities of Si/G can be controlled by adjusting the amount of Si nanopowder. The results indicate that Si/G with Si amount of half exhibits excellent stability and reversible capacity and superior rate capability with excellent cycling stability. It is demonstrated that the 3D porous network with increased defect density, as well as the considerable electrical conductivity, results in the excellent electrochemical performance of the as-made Si/G anodes in LIBs.