bluuebunny/crossref_metadata_2025_split huggingface dataset:
A Data-Driven Modeling Framework for Lithium Metal Battery Health Estimation
Authors: Ma Wenting , Ha Sara , Pozzato Gabriele , Saatchi Alireza , Aliahmad Nojan , Littau Karl , Onori Simona 
Published: August 2024

The Achilles' heel of LMB, despite its high theoretical energy density, has been its limited lifespan and variability in aging trajectories due to coupling of multiple failure mechanisms. Effective health estimation could enable timely maintenance actions before failure and a rapid LMB development iteration. Data-driven methods capture a wide spectrum of failure mechanisms and incorporates aging behavior variability. Recent work around data-driven LMB health estimation rely on empirical correlations observed specific to the datasets [1][2], and lack adaptability for a wide variety of experimental conditions and cell behaviors, especially those with a flat discharge capacity retention followed by abrupt decline.
In this work, we cycled 36 LMB cells across various temperatures and charge/discharge rates. The examined cells exhibit significant cell-to-cell variabilities even under identical experimental conditions, and consistent abrupt capacity fade behaviors. We extracted an extensive inventory of non-invasive features based on cycle-to-cycle variation of LMB external voltage-current measurements throughout aging, and managed to accurately track LMB capacity fade with quantified confidence intervals using these features combined with machine learning tools. The identified features provide not only reliable and robust LMB health monitoring performance, but also starting points for further first-principal modeling and experimental investigation to demystify LMB aging mechanisms. The abundance of discovered features, along with an automatic and time-efficient correlation mining pipeline, enables the generalizability of our proposed framework toward a wide variety of LMB cells.

References

[1] Iurilli, P., Luppi, L., Brivio, C.: Non-Invasive Detection of Lithium-Metal Battery Degradation. Energies 15(19), 6904 (2022)
[2] Liu, X., Zhang, X.-Q., Chen, X., Zhu, G.-L., Yan, C., Huang, J.-Q., Peng, H.-J.: A generalizable, data-driven online approach to forecast capacity degradation trajectory of lithium batteries. Journal of Energy Chemistry 68, 548–555 (2022)
Investigating Slurry Flow Patterns in Chemical Mechanical Polishing (CMP) Using Computational Fluid Dynamic (CFD) Simulations
Authors: Sadri Mofakham Atefeh , Ahmadi Goodarz , Seo Jihoon 
Published: August 2024

Chemical Mechanical Polishing has emerged as a leading area approach for planarizing wafer surfaces during semiconductor manufacturing due to its ability to provide defect-free and uniform surfaces. Achieving nanoscale planarity on a wafer and die is one of the most significant steps in the process [1]. As part of the CMP process, it is essential to understand the interactions between consumables to facilitate the production of smooth and mirror-like surfaces [2], [3]. Simulation and numerical modeling have become critical means for elucidating intricate flow patterns to probe the underlying fundamentals of CMP processes. The computational fluid dynamics (CFD) simulations provide a detailed understanding of fluid flow behavior for various conditions [4], [5]. This study uses a three-dimensional CFD simulation to provide an understanding of the slurry flow pattern and its effects on CMP performance. Several CFD simulations were performed to study the effect of different parameters on slurry flow patterns. The simulations provided information on the interaction between the slurry, the wafer surface, and the polishing pad, in addition to the abrasive distribution, slurry velocity, and pressure variations within the CMP tool. It was observed that changing the pad and wafer rotation speeds, the wafer-pad gap size and the center-to-center distance affect the slurry flow conditions. For the same rotational speeds, as the center-to-center distance decreases, the flow velocity increases toward the wafer edge. Moreover, with the same rotation speed, the pad rotation dominates the wafer rotation speed.
[1] B. Suryadevara, Advances in Chemical Mechanical Planarization (CMP). Woodhead Publishing, 2021.
[2] J. Seo, Journal of Materials Research, 36, 235–257, 2021.
[3] A. R. Mazaheri and G. Ahmadi, J Electrochem Soc, 150, G233, 2003.
[4] J. Tu, K. Inthavong, and G. Ahmadi, Springer Science & Business Media, 2012.
[5] G. Ahmadi, “Chapter 2 -, R. Kohli and K. L. Mittal, Eds., Oxford: William Andrew Publishing, 2012, pp. 81–105.
Development of a Controlled Humidity Differential Electrochemical Gas Monitoring System
Authors: Lee Jaeheon , McCloskey Bryan D. 
Published: August 2024

Lithium-air batteries (LABs) represent a promising future battery technology due to their high energy density, although several challenges hinder them from achieving their theoretical performance. These challenges include clogging of the porous air cathode by insoluble discharge products and high overpotentials during cycling [1, 2]. A recent proposal to address these issues involves the reversible formation and oxidation of LiOH in nonaqueous LABs. Of course, LiOH-based LABs require a proton source to form LiOH from the electrochemical reaction of oxygen and lithium ions [3]; humidity in air is an obvious choice for the proton source, making the relative humidity of LAB feed gas an important parameter to control and monitor during LAB electrochemical analysis.
For LABs, galvanostatic charge/discharge coupled with quantitative gas evolution/consumption measurement is essential to understand the electrochemical processes during battery operation. Here, we report an advanced operando pressure measurement system that allows the control and monitoring of humidity in the cell headspace while also tracing overall gas consumption and evolution. Our gas handling system generates humid air using a water-containing chamber with a temperature control vessel to generate water vapor. A mass flow controller mixes dry air with humid air to generate specific relative humidity and send it to the cell. Using various low-volume in-line sensors, our system can track headspace humidity, temperature, and pressure within a custom-modified Swagelok-type cell. The total headspace volume must be small (~mL) since gas consumption occurs on a μmol scale in our lab-scale cells. To minimize headspace and dead volume within the Swagelok-type cell, a digital humidity and temperature sensor with exceptional accuracy was integrated into a customized printed circuit board (PCB). This PCB is attached to the small dead-volume Tee connection. To control the humidity inside the cell and achieve sensor data simultaneously, all sensors in the monitoring system are controlled by a LabVIEW program (National Instruments). To show the utility of this new system, we will present analyses of nonaqueous and solid-state LAB cells that operate at various humidities and current rates, while employing various known 2 e- and 4 e- oxygen reduction catalysts.

References

[1] A. C. Luntz and B. D. McCloskey, Nonaqueous Li–air batteries: a status report, Chem. Rev., 114, 11721-11750 (2014).
[2] Y. Ding, Y. Li, and Wu, Z. S, Recent advances and challenges in the design of Li–air batteries oriented solid‐state electrolytes, Battery Energy, 2, 20220014 (2023).
[3] Z. Gao, I. Temprano, J. Lei, L. Tang, J. Li, C. P. Grey, and T. Liu, Recent Progress in Developing a LiOH‐Based Reversible Nonaqueous Lithium–Air Battery, Adv. Mater., 35, 2201384 (2023).

Figure 1. Schematic diagram of the Controlled Humidity Differential Electrochemical Gas Monitoring System

Figure 1
MnCo2O4 Spinel & Carbon Black coated Nickel Foam Electrode. A Bifunctional Water-Splitting Catalyst?
Authors: Collins Gillian , Barwa Tara N , Breslin Carmel B 
Published: August 2024

Hydrogen has the potential to revolutionise how we produce and consume energy. We can meet energy demands without compromising the environment by using renewable sources such as wind, solar and wave power producing low-cost electricity to split the water molecule into its constituent parts. We could then convert Hydrogen back to electricity using a fuel cell, as illustrated in Figure 1. The by-product in this entire process is water, giving a clean technology with no toxic or greenhouses gases. Currently the best performing electrocatalytic materials for water splitting are noble metal based, namely platinum for the hydrogen evolution reaction (HER) and Ruthenium for the oxygen evolution reaction (OER). The use of these materials is unsustainable and makes fuel cells too expensive for commercial applications. We must engineer sustainable, cost-effective alternatives.
Nickel foam electrodes display desirable electrocatalytic properties such as a large surface area compared to volume with highly conducting, porous networks, while transition metal dichalcogenides show very good electronic properties with high surface areas and large active sites. In this work we show that it is possible to electrochemically and solvothermally produce CoSex and CoSex composites on a porous nickel foam electrode (NFE). The best performing materials were selected and evaluated via electrochemical impedance spectroscopy. This analysis showed high electrochemical active surface area (ECSA) values and good stability across the selected materials. Scanning electron microscopy (SEM) images reveal that the surfaces of the synthesized materials exhibit distinct morphologies and have been significantly modified. Further electrochemical evaluation of the materials reveals low overpotentials for both hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER) thus showing promise as a potential bi-functional electrocatalyst in overall water splitting.
References
(1) Chaudhari, N. K.; Jin, H.; Kim, B.; Lee, K. Nanostructured Materials on 3D Nickel Foam as Electrocatalysts for Water Splitting. Nanoscale. 2017. https://doi.org/10.1039/c7nr04187j.
(2) Minadakis, M. P.; Tagmatarchis, N. Exfoliated Transition Metal Dichalcogenide-Based Electrocatalysts for Oxygen Evolution Reaction. Advanced Sustainable Systems. 2023. https://doi.org/10.1002/adsu.202300193.
(3) Sukanya, R.; da Silva Alves, D. C.; Breslin, C. B. Review—Recent Developments in the Applications of 2D Transition Metal Dichalcogenides as Electrocatalysts in the Generation of Hydrogen for Renewable Energy Conversion. J Electrochem Soc
2022, 169 (6). https://doi.org/10.1149/1945-7111/ac7172.

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A Simple Approach for Modulating the Active Site in Fe-Based Electrocatalysts
Authors: Lee Seungmin 
Published: August 2024

Proton Exchange Membrane Fuel Cells (PEMFCs) have garnered attention as a next-generation, environmentally friendly energy solution to address issues like the climate crisis and depletion of fossil fuels resulting from excessive usage. Nevertheless, the commercialization of PEMFCs faces challenges due to the use of expensive platinum catalysts for the Oxygen Reduction Reaction (ORR). In contrast, Anion Exchange Membrane Fuel Cells (AEMFCs) offer advantages by utilizing cost-effective non-platinum catalysts, making ongoing research on non-platinum catalysts for AEMFCs essential. Numerous studies have been conducted to develop M-N-C catalysts in nanoparticle units using transition metals such as Fe, Co, and Ni for AEMFCs. Notably, Fe-based catalysts with FeNx active sites are considered representative candidates for AEMFCs. Moreover, recent research aims to advance Fe catalysts by incorporating single-atom active sites to enhance mass transfer and improve reaction efficiency at the atomic level.
We have developed a straightforward method for synthesizing an Fe catalyst. The catalyst, synthesized through a redox reaction between aniline and a metal ion, followed by pyrolysis, exhibited remarkable durability and activity for the Oxygen Reduction Reaction (ORR). Notably, it possesses an active FeNx site crucial for ORR. Furthermore, by simply altering the solvent during the synthesis process, we observed a variation in the Fe-to-N ratio. Particularly noteworthy was the synthesis of Fe4N, which demonstrated activity for the Oxygen Evolution Reaction (OER). This synthesis method allows for the controlled manipulation of the catalyst's chemistry by varying the solvent, resulting in the production of Fe-based catalysts with either FeNx or Fe4N active sites, active for ORR and OER, respectively. To understand the catalyst's characteristics based on the solvent used during synthesis, we conducted a comprehensive characterization using techniques such as Thermogravimetric Analysis (TGA), X-ray Diffraction (XRD), Scanning Electron Microscopy (SEM), and Transmission Electron Microscopy (TEM). The electrochemical activity was investigated through a half-cell test, and efforts were made to interpret the results based on the catalyst's properties.
Investigation of the Relationship between Molten Fluoride Salt Structure and Fluoroacidity Using Chromium As a Probe Redox Ion
Authors: Williams Haley , Scarlat Raluca O. 
Published: August 2024

Molten fluoride salts have been studied for decades due to their applications in the production of aluminum as well as in the operation of advanced nuclear reactors. Advanced fission and fusion nuclear reactor designs may include molten fluoride salts as coolants, fuel carriers (fission), or fuel breeding blankets (fusion). Relevant to their nuclear applications are the thermophysical and thermochemical properties of the salt. These include viscosity and thermal conductivity, as well as density, vapor pressure, and heat capacity. Underlying these properties are the interactions of the ions constituting the liquid, characterized by their coordination number, correlation times, and the possible formation of polymeric networks in the melt. The composition and structure of a melt, that is, what ions are present and how they interact, dictates the macroscopic properties relevant to reactor operation. Fluoroacidity, or the activity of dissociated fluoride anions, is one metric that may be used to describe the relationship between salt chemistry and structure. Overall, understanding the relationship between molten fluoride salt chemistry and structure enables deeper understanding and, thus, prediction of property changes that may take place throughout a reactor’s lifetime.
In this poster, we present cyclic and square wave voltammetry studies of chromium speciation and diffusivity in various molten fluoride salts, connecting results with current understanding of the structure of the melts. Chromium is a thermodynamically favored corrosion product in molten salt systems, and in this study, it serves as a probe ion in different fluoride melts. Chromium trifluoride is added to various fluoride solvents and the diffusion coefficients of its various oxidation states are calculated and interpreted in light of salt structure. Experimental apparatus design and know-how for high-temperature molten salt electrochemistry are also highlighted.
Matrimid/MOP-18 Derived Composite Material for High-Energy Aqueous Hybrid Supercapacitor (HSC) Electrodes
Authors: Haque Syed Fahad Bin , Balkus Kenneth , Ferraris John 
Published: August 2024

The necessity for substantial advancements in electrical energy storage systems is underscored by the increasing demand driven by the extensive integration of renewable energy sources into the grid, the growing popularity of hybrid and electric vehicles, and the escalating safety requirements. Supercapacitors, characterized by their high-power density, inherently superior safety features, and longer cycle life compared to other energy storage systems, are poised to meet these escalating expectations.
In this research, an in situ dispersion of Metal-Organic Polyhedra (MOP)-18 in Matrimid is employed to construct a hybrid supercapacitor electrode with enhanced redox activity and improved electrical conductivity. A uniform solution of Matrimid and MOP-18 was electrospun, subsequently carbonized, and activated with CO2 to yield Cu/Cu2O decorated carbon fiber electrode materials. The remarkable solubility of MOP-18 was leveraged to ensure the even dispersion of nanoparticles. The thermally decomposable porous structure of MOP-18 augmented the surface area and electrolyte accessibility of the fabricated electrode. Conversely, Matrimid provided a highly conductive free-standing carbon for the electrode.
The amalgamation of these factors culminated in a notable enhancement in capacitance and energy density in a 6 M KOH electrolyte solution. The synthesized composite material achieved a peak capacitance of 253 Fg-1 and an energy density of 12.5 Whkg-1 at a current density of 1 Ag-1. The materials, methods, and techniques employed in the study can be readily scaled up industrially without significant alterations. As illustrated in the study, the use of soluble metal-organic structures to deliver redox-active materials in highly conductive carbon can result in composite electrode materials with synergistic properties.

Figure 1
Revitalizing Electrochemical Science and Engineering Education to Create a Clean Energy Workforce
Authors: Boettcher Shannon W. , Kempler Paul A. 
Published: August 2024

Electrochemical science, engineering, and technology education and workforce development are central to the ongoing clean energy transition. In particular, I will highlight battery, hydrogen, and microelectronics industries as drivers. I then highlight a unique Electrochemistry-Technology-focused Graduate program launched through the Oregon Center for Electrochemistry in 2020. At the master’s level, the accelerated program consists of six core electrochemistry science and engineering lecture, laboratory, and project-based courses over either two or three academic quarters. In addition to core electrochemistry knowledge spanning thermodynamics, transport, kinetics, and device technology, emphasis is placed on problem solving, data analysis, programming (particularly in Python) and professional development and this additional content is embedded throughout all the core lecture and laboratory courses. Students are also introduced to continuum-level electrochemical simulations, with an emphasis on understanding the effects of boundary conditions on the simulation output. They also complete a team-based applied project sponsored by industry partners. The program ends with a nine-month paid internship leading to a master’s degree and career in the electrochemistry industry after 15 months.
The coursework is also open to PhD students and postdoctoral scholars who go on to serve as near peer mentors and teaching assistants in the program in future years, directly synergistic with their research, and building community around electrochemistry. A new BS-MS program leveraging the above has launched in 2023, allowing University of Oregon students to complete coursework for both BS and MS in just four years yielding an incredibly high return on tuition and time investment in terms of career potential and earnings. Key to the success of the programs is very low administrative overhead with technical faculty/staff leading all efforts and a transparent budget model to fund the program based on tuition return.
Electrochemical Recovery of Biomolecules in Redox-Mediated Electrodialysis Platform
Authors: Kim Nayeong , Lee Jiho , Jeon Jemin , Elbert Johannes , Su Xiao 
Published: August 2024

In the chemical and biochemical manufacturing industry, the recovery and purification of organic species are amongst the most energy-demanding steps, due to the complexity of product streams, involving unreacted reactants, byproducts, inorganic salts along with the final products.1, 2 Membrane-integrated electrochemical methods have garnered interest as promising candidates for selective recovery of organic molecules, such as whey protein from cheese whey waste.3 Nonetheless, they still encounter a bottleneck in discriminating among charged species, primarily due to the lack of intrinsic ion selectivity on the ion-exchange membrane.1, 4 Here, we demonstrate a layer-by-layer (LBL) functionalization method to control the membrane selectivity, enabling the recovery of organic acids from a multicomponent mixture within a redox-mediated electrodialysis platform. Tailoring the physicochemical properties of ion-exchange membranes through LBL approach enables complete retention of succinate, while enhancing the overall flux for inorganic ions.1 This remarkable retention capability of the LBL membrane extends to mono- (pyruvate) and multivalent organic acids (succinate and citrate), highlighting the robustness of LBL membrane in recovering various organic species, regardless of their charges. Integration of functionalized membrane into the redox-mediated ED system facilitates the continuous enrichment of succinate with high energy efficiency and membrane stability compared to conventional electrodialysis system. Furthermore, we demonstrate continuous up-concentration of succinate in tandem with the partitioning of unreacted sugar and inorganic ions, paving the way for modular multicomponent separations in biomanufacturing processes.

References

1. Kim, N.; Lee, J.; Su, X. Precision Tuning of Highly Selective Polyelectrolyte Membranes for Redox‐Mediated Electrochemical Separation of Organic Acids. Advanced Functional Materials
2023, 33 (12), 2211645.
2. Kim, N.; Jeon, J.; Chen, R.; Su, X. Electrochemical separation of organic acids and proteins for food and biomanufacturing. Chemical Engineering Research and Design
2022, 178, 267-288.
3. Kim, N.; Jeon, J.; Elbert, J.; Kim, C.; Su, X. Redox-mediated electrochemical desalination for waste valorization in dairy production. Chemical Engineering Journal
2022, 428, 131082.
4. Kim, N.; Oh, W.; Knust, K. N.; Zazyki Galetto, F. b.; Su, X. Molecularly Selective Polymer Interfaces for Electrochemical Separations. Langmuir
2023.