bluuebunny/crossref_metadata_2025_split huggingface dataset:
CuSx Catalysts for CO2 Electrolyzer Cathode
Authors: Ha Juho , Ahn Sang Hyun 
Published: December 2024

Because of the climate crisis caused by increasing atmospheric CO2 concentration, developing technologies for reducing them has become imperative. Among various tries, electrochemical CO2 reduction reaction (ECRR) is one of the promising solutions for carbon dioxide recycling as it can be used for the production of more valuable industrial chemicals(e.g. syngas, CO, formic acid...) in a clean way.
Ethylene, one of the products, has a high market price of 1.30 dollars/kg. It has various uses for polyethylene production and ethylbenzene synthesis. Ethanol is 1.00 dollars/kg and can be used as fuel. In addition, formic acid has a high value of 0.74 dollars/kg and is used in preservatives and anti-bacterial agents. Carbon monoxide can be easily converted into other hydrocarbon forms through Fischer-Tropsch synthesis
For electrolysis, gas diffusion layer(GDL) based electrolyzers have been used. This is because carbon dioxide has a solubility limit of 33 mM, so humidified carbon dioxide in the form of a gas is used to overcome this up to 41 mM. The hybrid flow cell is an electrolytic bath in which a gas diffusion layer and a cathode liquid layer are separated from the anode by a polymer membrane. It is easy to collect liquid products generated from the cathode side, but it has resistance by the liquid layer. The MEA electrolyzer is an AEMWE-based electrolytic bath in which the cathode liquid layer has been removed. Since the electrode and the membrane are in direct contact and contain a small amount of liquid, a three-phase interface is formed, resulting in an electrolytic reaction.
Focusing on the catalyst, Cu is the only mono-metal that shows decent selectivity for multi-carbon products(e.g. ethylene, ethanol, acetate, propanol...). For decades, various researches have been conducted on the development of Cu catalysts through bi-metal composition, oxidation state control and about grain boundaries, crystal facet, single-atom. However, it still has challenges about low partial current density and insufficient stability to commercialize.
Herein, copper sulfide catalysts were fabricated on gas diffusible carbon paper with microporous layer(MPL/CP). First, Cu nanoparticles were electrochemically deposited on the MPL/CP. Subsequent immersing it into Na2S solution enables ionic exchange of surface oxygens with S ions. Because the copper sulfide state has low solubility product constant, so is thermodynamically more stable. As reported, sulfur can change the distance between metal molecules, their oxidation state and their morphologies. By adjusting the exchange condition, the catalyst morphology and surface composition can be easily controlled. The fabricated electrodes were employed as cathodes for CO2RR electrolyzer and its faradaic efficiency(FE) was computed. It was revealed that the CO2RR performance was highly affected by S coverage on Cu surface. At some point the existence of Sulfur changed selectivity by enhancing the FE of ethylene and oppressing FE of methane.
Tin Oxide Catalysts for Formate-Selective Electrochemical Reduction of CO2
Authors: Park Gisang , Seo Dongho , Nam Ki Min 
Published: December 2024

Electrochemical reduction of CO2 (eCO2RR) to multicarbon products in aqueous solution is an important and challenging study to overcome the global climate change issue. Many recent mechanistic studies reported electrochemical CO2 reductions in different aspects such as intermediate species, reaction paths, reaction rate-determining steps(RDSs), and the influence of electrolyte. Unfortunately, the reaction selectivity of C2+ products is still limited because the identification of RDS, as the most critical mechanism guide, still lacks comprehensive and convincing evidence. Currently, two mechanisms have been generally proposed as the potential RDS through theoretical calculation(density function theory, DFT), including *CO-*CO coupling and the protonation of *CO to *CO(H).
Here, we prepared Ag-decorated Cu(I) oxide to perform electrochemical CO2 reduction to C2+ with high reaction selectivity. The prepared Cu2O-Ag catalyst shows up to 35.4 % and 30.1 % C2H4 and ethanol selectivity, respectively in CO2-saturated 0.1 M KHCO3 electrolyte. In the eCO2RR, Ag nanoparticles (Ag NPs) are known as a selective CO2 to CO conversion catalyst showing over 90 % reaction selectivity (Faradaic efficiency, FE). Hence, the decorated Ag NPs reduce the energy barrier of CO2 to CO conversion, thereby producing C2+ products(C2H4, ethanol) by facilitating *CO-*CO coupling on the Cu catalyst surface. To clarify the reaction mechanism on the Cu surface, in-situ Raman has been evaluated and revealed CO*, CH*, and OH* reaction intermediate signals at different applied potentials. This work clarifies the RDS of C2+ production in eCO2RR, and the different roles of Ag NPs in (100) and (111) Cu crystal facets.

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Impact of Solvent-Induced Morphological Changes on Hole Transfer Dynamic during Charge Separation Process
Authors: Lee Dongchan , Cho Shinuk 
Published: December 2024

Despite a clear elucidation that the change in PM6:Y6 morphology with different solvents affects photovoltaic performance, the charge dynamics during the charge separation process resulting from these morphological changes have not been extensively studied. However, studies on mobility and photocurrent have shown that holes play a crucial role in charge generation and separation.
In the conventional fullerene-based organic photovoltaics (OPVs), in which the excited electrons from the donor are transferred to the acceptor, an electron charge transfer state (eECT) that electrons pass through has a great influence on the device performance. In the bulk-heterojunction (BHJ) system based on low band-gap non-fullerene acceptor (NFA), however, a hole charge transfer state (hECT) from the acceptor to the donor has a greater influence on the device performance.
In PM6:Y6 devices fabricated using chlorobenzene (PM6:Y6-CB), the reduced exciton dissociation probability is attributed to changes in hole transfer states due to morphological variations. In PM6:Y6 devices fabricated using chloroform (PM6:Y6-CF), the hole transfer state (hECT) and Y6 highest occupied molecular orbital (HOMO) were almost degenerate. Consequently, the formation of lower effective hECT, which can interfere with hole transfer, was minimized. Conversely, in PM6:Y6-CB, the overlapping region of hECT and Y6 HOMO shifts to a lower energy side, creating a significantly lower effective hECT, which is energetically unfavorable for hole transfer. These findings from electroluminescence deconvolution analysis were validated using time-resolved photoinduced absorption spectroscopy. Consequently, the decrease in fill factor and current density in PM6:Y6-CB can be attributed to compromised hole transfer from Y6 HOMO to PM6 HOMO. This analysis underscores the importance of morphological changes in nonfullerene acceptor solar cells on hole transfer levels, ultimately affecting the charge separation efficiency.

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(Invited) Developing Sensor Strategies for Drug Monitoring and Detection
Authors: Dennany Lynn 
Published: December 2024

Within a clinical and forensic environment, the need for rapid, portable, sensitive and selective detection and diagnosis is one of the fore front challenges within current sensor development. Electrochemiluminescence (ECL) offers a unique option to fulfil these demands.
ECL uses redox reactions to generate light at an electrode surface is gaining increasing attention for biosensor development due to its high sensitivity and excellent signal to noise ratio. Through modulation of the ECL luminophore and the energetics of the reaction, different luminophores can be used for the detection of multiple analytes for rapid and portable detection. The use of ECL active materials such as nanomaterials to offer the ability to tune the ECL emission and the potential at which ECL is achieved dependant on the analyte of interest.
It is anticipated that the incorporation of these highly luminescent and ECL active compounds into sensor development would lead to significant decreases in detection limits. In this contribution, we report on the impact of incorporating these novel complexes into sensor devices on the ECL efficiency as well as the ability of these to improve the detection sensitivity and decrease the limit of detection using the reagent free detection of model analytes. The real world impact of these compounds will be elucidated through the comparison with more standard ECL materials such as ruthenium based compounds. The potential for multiple applications will also be examined within this contribution.
This work will examine the potential of an ECL sensor to sensitively and selectively medically relevant biomarkers in bodily samples. This will form the basis of a proof of concept for the provision of novel, flexible and innovative solution to the detection of target drugs and active metabolites which might be present in biological samples, such as breath, urine and/or blood. The key objective will be to determine the feasibility of this electrochemical technique for portable testing for illicit drugs.

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Hydrodynamic Jet Cavitation to Process Natural Graphite into High C-Rate Capable Anodes for Use in Pouch Cells
Authors: Robinson Benjamin , Low John 
Published: December 2024

A novel method for processing natural graphite for use in high performance Li-ion batteries is presented. The processing method utilises hydrodynamic jet cavitation (HJC) to produce a highly conductive graphite powder from a natural graphite precursor with the only consumables being electricity and water (process shown in Figure 1a). The HJC process produced a thin (carbon black)-like coating on the surface of the graphite particles, giving the material a higher conductivity compared to two other commercial graphite samples. In rate capability tests, LFP // graphite full cells produced a specific capacity 500% than the commercial graphite anodes (Figure 1c).
This patented process is carbon neutral and aims to help the global electric vehicle (EV) market to produce high performing EVs whilst simultaneously lowering the high carbon footprint from producing the battery packs that power them.
An in-depth characterisation study is performed on the powders, electrode slurry formulations and cells to determine how the surface characteristics of the graphite particles affect their electrochemical performance. The graphite powders were separated by particle size and tested in both coin and single layer pouch cells. Through SEM analysis, HJC graphite powders show a higher proportion of edge planes compared to basal planes, providing more sites for Li (de-)intercalation during charging and discharging (shown in Figure 1b). This explains their higher capacity at higher C-rates (5C + 10C) compared to the commercial standards. However, it is also found that the higher proportion of edge planes results in a substantially thicker solid electrolyte interphase (SEI) during cycling, consuming more of the Li inventory; resulting in a poorer initial coulombic efficiency and cycle life. The addition of electrolyte additives such as Lithium difluorooxalatoborate (LiDFOB), vinyl carbonate (VC) and VC derivatives are used to improve the coulombic efficiency of the coin and pouch cells.

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Ethyl Cellulose As a Sustainable Binder for Activated Carbon Electrodes in Supercapacitors
Authors: Fone Thomas M. , Jones Daniel Raymond , Phillips Christopher O. , Chasri Aphidet , Deganello Davide 
Published: December 2024

Supercapacitors offer a blend of battery-like energy density and capacitor-like power density, a potentially very useful component in tandem with regular batteries for both electric vehicles and grid scale energy storage devices (1). This work explores the testing of a high-performance, environmentally sustainable alternative binder for supercapacitors. the choice of binder is crucial, especially for aqueous electrolyte systems where the binder cannot be water soluble.
Commonly researched binders like PTFE or PVDF (2) pose environmental and toxicity concerns, necessitating the search for more eco-friendly options. This study focuses on Ethyl Cellulose, a plant-derived polymer binder, for synthesizing activated carbon electrodes for Electrical Double Layer Capacitors (EDLCs).
Through systematic experimentation, the impact of binder concentration on electrode electrochemical performance has been explored . Notably, by varying the concentration of Ethyl cellulose, The measured capacitance per gram of active material can be more than doubled. This shows the potential of Ethyl cellulose as a greener alternative binder for supercapacitors, offering both high performance and sustainability. Furthermore, testing parameters utilized for electrochemical evaluation and materials characterization are outlined , providing insights into the comprehensive assessment of electrode performance.

Zhang, J., Gu, M. and Chen, X. (2023) ‘Supercapacitors for renewable energy applications: A Review’, Micro and Nano Engineering, 21, p. 100229. doi:10.1016/j.mne.2023.100229.

Zhu, Z. et al.(2016) ‘Effects of various binders on supercapacitor performances’, International Journal of Electrochemical Science, 11(10), pp. 8270–8279. doi:10.20964/2016.10.04.
Reduced Graphene Oxide Carbon Additives of Alpha-MnO2 Cathode for Enhanced Capacity and Energy Density in Aqueous Zn Ion Battery
Authors: Byun Segi , Baek Jueun , Ahn Yunhee , Kim Seulgi , Lee Dongju , Yoo Jungjoon 
Published: December 2024

Rechargeable aqueous zinc ion batteries (AZIBs) have recently attracted great attention in large-scale energy storage system due to their low cost, high stability and eco-friendliness by using aqueous electrolyte system. However, the development of AZIBs as a commercialized technology has been impeded by the absence of cathode materials demonstrating robust electrochemical performance, particularly in terms of specific capacity and stability. Manganese oxides (MnO2) have emerged as a promising cathode material, offering high specific capacity and potential window, yet they face challenges of low electrochemical stability and electronic conductivity. To address these issues, the effects of conductive carbon additives on the electrochemical properties of MnO2-based cathodes in AZIBs were investigated. Specifically, we examine the effect of different carbon additives, including carbon black, carbon nanotubes (CNTs), and reduced graphene oxide (rGO), on the mass loading and capacity behavior of the active material in the electrode. Through material and electrochemical characterization, we compare the stability, capacity and electrode kinetics of MnO2-based cathodes in AZIB as a function of carbon additive type and proportion. The experimental findings suggest an optimal conductive carbon composition that significantly boosts the energy density and stability of the manganese oxide-based cathodes, offering a strategic approach to overcoming the limitations of current AZIB technologies and paving the way for their application in large-scale energy storage systems.
This work was supported by a National Research Council of Science & Technology (NST) grant by the Korean government (MSIT) (No. CAP22071-000).
Development of a Cell-Based Pre-Transfer Learning Model and an Electrochemical Analysis-Based Remaining-Useful-Life Prediction Model for Large Scale Battery Pack in Fast Charging Condition
Authors: Park Jinhyeong , Kim Tae-hoon , Lee Hongjong , Choi Jae Young 
Published: December 2024

The California ACC2 to be established in 2026 specifies the accuracy and warranty period for state-of-health (SOH). The regulations newly established that, unlike electric vehicles BMS information on the current market trend, consumers must mark their vehicles without additional specialized diagnostic equipment, and recall will be made if the SOH and actual measurements of randomly selected vehicles do not meet the accuracy of less than 5%.
In this paper, through the previous literature analysis, it was confirmed that the algorithm is required to be verified based on actual road driving data, not verification in the experimental stage performed in the LAB scale, and in order to efficiently estimate the battery state based on the SW technique specified in ACC2, it was confirmed that a methodology that can be applied in real-time situations is required to minimize the basic test data required for state diagnosis. And then, the estimated SOH in real-time simulation is utilized for learning data set for predicting the RUL using transfer learning based on LSTM (Long short term memory) and cell scale aging data. Therefore, in this paper, the data of the electric vehicle that was actually driven is acquired as shown in the figure and the estimated SOH is estimated based on the data.
A study was conducted to compare and evaluate the RUL (Remaining-useful-life) value of the actual battery pack by removing the battery pack of the driven vehicle and to verify and analyze it by comparing it with the predicted RUL. In addition, in order to overcome the problem of the partial current integration method applicable in a parking situation, a methodology that can be integrated with a model-based algorithm using electro chemical signal is proposed, and for this purpose, the characteristics and reference points of the test data-based battery are proposed.
[Acknowledgements]
This paper was conducted with the support of Ministry of Trade, Industry and Energy in 2024 (P0021883, Implementation of on-board grade estimation for EV battery using database and verifying re-use applications with used batteries)

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Carbon-Based Materials As Negative Electrodes in Sodium-Ion Batteries
Authors: Chmielniak Marta , Krajewski Michał , Grabowski Oskar , Winkowska-Struzik Magdalena , Czerwinski Andrzej 
Published: December 2024

Nowadays effective energy storage, especially batteries, plays a crucial role in technology development. Due to the high abundance and low cost of sodium, sodium-ion batteries are promising substitutes for widely used Li-ion cells. Graphite-based materials are commonly used as a negative electrode in lithium systems. However, sodium ions have a larger ionic radius compared to lithium ones, and also the energy of intercalation of graphite by Na+ is higher than by Li+ [1]. Therefore, it is necessary to use different types of carbon- based materials with greater interlayer spacing, which can be achieved through increased structural disorder. These materials could be obtained through the thermal processing of polymers [2]. Additionally, due to their high porosity, the adsorption of sodium ions is more efficient. All these properties enhance the specific capacity of negative electrodes in sodium- ion systems.
As a result of thermal processing, we obtained porous carbon-based materials. The synthesized powder's electrochemical characteristics have been examined using three-electrode Swagelok®-type cells. Slurry-coated electrodes with carbon-based materials were used as the working electrode, while sodium metal was used as the reference electrode and the counter electrode.
Sodium-ion systems were investigated in a high-rate test, with a charging current of 1 C and discharge current rates varying from 1 C to 10 C. Even at the highest discharge current rate, the batteries retained a high percentage of the first-cycle specific capacity.
The cycle stability of sodium-ion systems was also examined. After 50 cycles of charging/discharging at a current of 1 C, the specific capacity did not decrease significantly as compared to the specific capacity of the first cycle.
Furthermore, the cyclic voltammetry behaviour of these systems was also investigated. Although the two signals were not well separated, it was evident that two electrochemical phenomena were present: diffusion of sodium cations in the carbon matrix and sodium adsorption on the carbon surface.
The synthesised carbon-based porous materials demonstrated stability during the charging and discharging of sodium-ion batteries. The implementation of these products in sodium-ion technology could be helpful during the process of commercialization of such energy storage systems.

Acknowledgements: This work was supported by The Polish National Centre of Science through a research grant 2021/43/D/ST5/01220 entitled “High-voltage sodium-ion batteries based on exfoliated graphite electrodes”.
Literature:
[1] Y. Liu et al. „Origin of low sodium capacity in graphite and generally weak substrate binding of Na and Mg among alkali and alkaline earth metals”, PNAS USA 113 2016

[2] T. Zhang et al. „Recent Advances in Carbon Anodes for Sodium-Ion Batteries”. Chem. Rec. 22 2022
Universal Neural Network Potential Driven Molecular Dynamics Study of CO2 and O2 Evolution at the Ethylene-Carbonate/Charged-Electrode Interface
Authors: Horibe Motoki , Tanihata Naoto , Takeda Hayami , Nakayama Masanobu 
Published: December 2024

Lithium-ion batteries are currently used in large power sources such as automobiles, for which durability and safety are required. However, LIB suffers from degradation such as CO2 generation from electrolyte decomposition and O2 emission from cathode materials. These side reactions and gas generation can cause serious problems leading to ignition and explosion. It is important to understand how reactions occur at the interface during charging to generate CO2 and O2.
This reaction at the cathode/electrolyte interface has been studied by various experimental and computational methods. In particular, density functional theory (DFT) simulation studies are effective in clarifying the decomposition process of the electrolyte at the atomic level. However, DFT calculations for liquid electrolytes are computationally demanding, since the number of molecules are prone to be large when considering molecule-molecule interaction1. To solve, we apply universal neural network potential (UNNP) molecular dynamics (MD) simulations to the reaction at the electrolyte solution / solid electrode interface.
In this study, we focused on LixCoO2 (0≤x≤1) and LixNiO2 (0≤x≤1) as cathode materials, and ethylene carbonate (EC) as the electrolyte solvent. The model consists of Li180(1-x)Ni180O360 (Li180(1-x)Co180O360) slab and 100 EC molecules. After the structural relaxation calculations, MD calculations were performed for a 500 ps in a canonical (NVT) ensemble with a time step of 1 fs. Temperatures were 373 K and 473 K, which are below the boiling point of EC.
In LiCoO2, no decomposition of the electrode or electrolyte was observed. On the other hand, CO2 was generated in the MD calculation for LiNiO2. The generation process (3 steps) is shown below.
(1) Hydrogen dissociation/desorption from EC molecules.
(2) Combination of the ethylene group carbon of the EC molecule, from which hydrogen dissociation has occurred, with the oxygen on the cathode surface.
(3) Ring-opening between the ethylene group carbon of the EC molecule and oxygen, resulting in CO2 generation.
The O2 generation phenomenon was observed to occur in the following three steps as shown in Figure 1.
(1) Ni moves to the Li layer to form NiO4 tetrahedron. (Figure 1 (a) → (b))
(2) Oxygen dimer is formed by the bonding of NiO4 tetrahedron and NiO5 polyhedron derived from NiO6 octahedron. (Figure 1 (c))
(3) Oxygen dimer is released. (Figure 1 (d))
Technical details will be presented, in particular on CO2 evolution, at the poster session.
References
1. Okuno et al. The Journal of Physical Chemistry C 2019 123 (4)

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