bluuebunny/crossref_metadata_2025_split huggingface dataset:
Electrochemical Data Science Infrastructure for Open Battery Innovation
Authors: Massé Robert Carl , Goodall Brian , Ulery Daniel , Webb Nicholas J. , Asokan Nirmal Kumar 
Published: February 2020

Despite significant investments in battery research and development, progress remains modest, with more advances made at the level of engineering rather than basic science.
Important interdisciplinary work is being done, but many projects and initiatives unfortunately lack the coordination or incentivization to have an impact beyond academic publications, and many learnings, tools and datasets remain siloed or forgotten.
The electrochemical and battery communities have data generated by experimentalists, algorithms developed by theoreticians, and the electrochemical domain expertise to solve thorny problems. However, what is missing is the common infrastructure.
Leveraging modern software and data science tools allows for many new opportunities to better equip scientists and engineers to have greater impact, but requires greater communication between the relevant stakeholders.
Our goal is to grow an ecosystem of battery innovators that tightens the feedback loop between basic science at academic institutions and applied engineering that takes place in industry to advance battery technology.
Components of this infrastructure include:
1) Open-source modeling and data analysis tools
2) Access to open datasets
3) Emergent best practices for managing data and contributing to the open-source community
We want to shorten the journey from intuition to experimental raw data to insights and intelligent decision making to solve important scientific and technological challenges.
We have already started this process by developing workflow tools for routine battery data management and analysis. Our platform parses electrochemical datasets from leading hardware vendors, and provides a user interface for recording project and testing metadata. Automated plotting and reporting are among the other available features. To date, our software handles basic cycling statistics and voltage profiles as well as more advanced tools such as differential capacity analysis. Future work will allow for custom analysis with an environment for scripting with Python.
We aim to arm aspiring electrochemical data scientists with tools that save time and energy. Beyond this, we help users increase the visibility of their work by curating a platform where new battery models and analyses can be hosted, rather than be delegated to “shelfware” after PhD students graduate and leave their former labs. Further, by hosting data sets and analysis tools, researchers benefit from greater reproducibility and transparency among labs, which helps to engender greater trust between the battery community and the broader public.
In doing so, we hope this platform will serve to accelerate battery innovation.
Investigation of the Interactions between Electrodes in Li4Ti5O12 – Based Batteries with Complementary Surface Analysis Techniques (XPS, SAM, ToF-SIMS)
Authors: Gauthier Nicolas , Courrèges Cécile , Demeaux Julien , Tessier Cécile , Martinez Hervé 
Published: February 2020

Li4Ti5O12(LTO)-based negative electrode for lithium-ion batteries is of interest for electrical vehicles due to its safety, low cost and cycling stability [1]. In this study, the effect of the positive electrode on the electrochemical performances of LTO electrodes, in relation with the Solid Electrolyte Interphase (SEI) properties, has been investigated [2]. Full cells LTO/LiNi3/5Co1/5Mn1/5O2 (NMC) and LTO/LiMn2O4 (LMO) were cycled at 40°C over 100 cycles and the electrodes were analyzed by XPS, Scanning Auger Microscopy (SAM) and Time of Flight Secondary Ion Mass Spectrometry (ToF-SIMS) after one and 100 cycles (figure 1). Moreover, LTO/LTO symmetrical cells were also analyzed in order to be free of the positive electrode impact. For each system, LTO electrodes are homogeneously covered by surface layers since the first cycle which induces an irreversible capacity loss. This latter is more important for LTO/LMO compared to LTO/NMC and LTO/LTO. Both SEI layers are composed of organic (polyethylene oxides, oxalates) and inorganic species (LiF, phosphates and fluorophosphates) but in different proportions and with different 2D and 3D spatial distributions: fluorine species are detected deeper in the electrode than organic species and in higher quantities for LTO/LMO for instance [3]. Moreover, the SEI is thicker on the LTO electrode when cycled versus LMO compared to NMC and contains small amounts of manganese, homogeneously spread over the surface and deeply inserted in the SEI, which entails an increase of the system impedance. In conclusion, a thick SEI associated with the presence of metallic species could alter the passivating role of the SEI and explain the less efficient electrochemical performance of LTO/LMO cells.

[1] Tarascon et al. Nature 2001, 414, 359–367.
[2] El Ouatani et al. Journal of The Electrochemical Society, 156(6): A468, 2009.
[3] Nicolas Gauthier et al. Journal of The Electrochemical Society, 165(13): A2925-A2934, 2018.

Figure 1
Sputter-Coated Li Electrodes for High Performance Li-S Batteries
Authors: Rikarte Jokin , Dibden James William , Carboni Marco , Ulissi Ulderico , Locke Jacob 
Published: February 2020

Li-S technology stands out as a potential alternative for Li-ion batteries due to the improved energy density, particularly in applications where the specific energy density is important [1,2]. OXIS Energy is currently developing Li-S batteries that outperform other battery technologies available in the market nowadays. Among the different challenges to obtain a high-performance Li-S battery, the issues related to metallic Li electrode are a limiting factor [3]. Among others, the continuous degradation reactions on Li surface and dendrite formation result in poor cycle life and arise safety hazards. Different approaches have been proposed to overcome these effects, such as the use of additives on the electrolyte, the development of structured composite Li anode or the formation of an artificial solid electrolyte interphase (SEI) [3,4]. Direct deposition of protective coatings on the surface of Li electrodes by means of Magnetron Sputtering is an easy and potentially scalable method to successfully produce thin and homogeneous layers with upgraded properties as an artificial SEI [5]. In this work current research activities in sputter deposited coatings being developed at OXIS Energy will be described, focusing both on the deposition process of coating materials and the electrochemical response of coated electrodes.
[1] Manthiram, Arumugam, et al. "Rechargeable lithium–sulfur batteries." Chemical reviews 114.23 (2014): 11751-11787.
[2] Fotouhi, Abbas, et al. "Lithium-Sulfur Battery Technology Readiness and Applications—A Review." Energies 10.12 (2017): 1937.
[3] Cheng, Xin-Bing, Jia-Qi Huang, and Qiang Zhang. "Li metal anode in working lithium-sulfur batteries." Journal of The Electrochemical Society 165.1 (2018): A6058-A6072.
[4] Cheng, Xin‐Bing, et al. "A review of solid electrolyte interphases on lithium metal anode." Advanced Science 3.3 (2016): 1500213.
[5] Li, Juchuan, et al. "An artificial solid electrolyte interphase enables the use of a LiNi0. 5 Mn1. 5 O4 5 V cathode with conventional electrolytes." Advanced Energy Materials 3.10 (2013): 1275-1278.
Novel Li4Ti5O12/Si/c-PAN Composite Anode for Lithium-Ion Batteries
Authors: Nurpeissova Arailym , Bakenov Zhumabay 
Published: February 2020

Among the anode materials for Lithium-ion batteries (LIBs), LTO [1] and Si [2] are extensively studied for the use in applications which require high power. LTO is commercialized as an alternative to graphite because of its high safety and its ability to be used in high-power devices, due to the “zero strain” of the LTO spinel structure [1]. Si has many advantages when used as an anode material; however, there is a huge volume expansion that should be eliminated. As a possible solution of the stated issues, LTO-matrix might be used as a retaining material in case of the volume expansion of the Si nanoparticles. Until now, a few works on LTO/Si composite anodes were reported. Lin et al. [2] reported the LTO coated with thin film of silicon, and Chen et al. [3] prepared a composite with LTO, Si and conductive carbon. Since both LTO and Si have a low electronic conductivity, the LTO/Si system requires a conductive connecting agent/network to allow for efficient lithium ion diffusion. Cyclized polyacrylonitrile (c-PAN) is a polymer consisting of a conductive network of fused pyridine rings, and it was widely combined with silicon to form efficient composite anodes for LIBs [4]. This work describes the development of the new preparation technology of the anode composite material, which is based on LTO spinel and Si with addition of PAN, which demonstrates a synergistic positive effect on the performance of LIBs. This system is considered as promising alternative for the potential application in electric vehicles, energy storage systems for renewable energy sources and many others.
1) F. Luo, B. Liu, J. Zheng, G. Chu, et al., Nano-silicon/carbon composite anode materials towards practical application for next generation Li-ion batteries, J. Electrochem. Soc. 162(14) (2015) A2509–A2528.
2) Y. Lin, Y. Yang, Y. Lin, G. Zhao, T. Zhou, Z. Huang, Effects of amorphous silicon film on elevated-temperature cycle performance of Li4Ti5O12 for lithium ion battery, Int. J. Electrochem. Sci. 6 (2011) 5588–5596.
3) C. Chen, R. Agrawal, C. Wang, High Performance Li4Ti5O12/Si composite anodes for Li-ion batteries, Nanomaterials 5 (2015), 1469.
4) F.M. Hassan, R. Batmaz, J. Li, et al., Evidence of covalent synergy in silicon–sulfur–graphene yielding highly efficient and long-life lithium-ion batteries, Nature Comm. 6 (2015) 8597.
High Performance Silicon-Carbon Composite Powders Using Recycled Silicon from Solar Cells As Anode Material for Li-Ion Batteries
Authors: Eshraghi Nicolas , Mahmoud Abdelfattah , Vertruyen Bénédicte , Cloots Rudi , Boschini Frederic 
Published: February 2020

Currently, silicon (Si) coming from the recycling of solar cells is a non-valued fraction. The principal aim of this work is the development of silicon recovered during the dismantling of solar panels as negative electrode material for Li-ion batteries. The principal technological challenge associated with the use of silicon in this type of application is to control the volume expansion during charge/discharge cycles. This drawback can be avoided through the formation of Silicon/carbon composites in which the size of the silicon particles and their dispersion is controlled [1–4].
In this research, we develop a carbon matrix system using a conducting carbon source and a reduced carbon from organic source that will incorporate the silicon particles. The recycled Si wafers are leached to remove Al and Ag. The a grinding step is performed to obtain Si particles of <200nm and then a mixed suspension of Si, an organic carbon source and the conductive carbon source is prepared. This mixture is spray-dried followed by heat treatment to generate a carbon matrix that incorporates the silicon particles
The morphology of the composite materials is analyzed by scanning electron microscopy (SEM) and transmission electron microscopy (TEM). The Electrochemical performance of Si/C composites is characterized by Galvanostatic charge-discharge cycling and electrochemical impedance spectroscopy (EIS).
References:
[1] Y. Li, Electrochem. Commun. 72 (2016) 69–73.
[2] S.Y. Kim, ACS Appl. Mater. Interfaces. 8 (2016) 12109–12117.
[3] C. Paireau, Electrochim. Acta. 174 (2015) 361–368.
[4] J.L. Gómez-Cámer, J. Power Sources. 294 (2015) 128–135.
A Novel Approach for Synthesis of Nickel-Rich Layered Oxide Cathode Materials with Tailored Morphology and Their Electrochemical Performance
Authors: Siozios Vassilios , Heidbuechel Marcel , Diehl Marcel , Ruttert Mirco , Schmuch Richard , Winter Martin , Placke Tobias 
Published: February 2020

The improvement in energy density of lithium ion batteries (LIBs) is primarily focused on the increase of the specific capacity of active materials and the cell voltage.[1] Transition metal (TM) oxide-based cathodes materials reach a high specific capacity through the optimization of the chemical composition with a higher Ni content and can be cycled up to 4.6 V.[2] However, the electrochemical performance of Ni-rich cathode materials depends strongly on their physical properties such as particle size, specific surface area or surface characteristics. The poor rate capability and capacity retention as well as the high first cycle irreversible capacity loss (ICL) and the low volumetric energy density of electrodes have to be improved by specific design of the particle shape. A spherical morphology with a narrow size distribution is the preferred particle shape and can only be synthesized during the co-precipitation of TM-hydroxides or -carbonates by a continuously stirred tank reactor (CSTR). Additionally, the CSTR-process allows a further improvement of the cathode materials during the synthesis of core-shell and full concentration-gradient particles.[2]
In this work, the design and the operating principle of a novel Couette-Taylor-Flow-Reactor (CTFR) is evaluated regarding the synthesis of spherical shaped Ni-rich TM-precursors. The CTFR offers a continuous process and is constructed by two co‐axial arranged cylinders with a small gap and a low working volume. The rotational motion of the inner cylinder induces a turbulent Taylor‐vortex flow. Above the suitable Taylor number (Ta), a periodic and stable turbulent fluid motion is formed, which increases the fluid shear and the local concentration of educts and promotes the agglomeration of precipitates to uniform spherical particles with narrow particle size distribution.[3]
Based on the co-precipitation of Ni-rich TM-precursors by a continuous CTFR, the influence of the reaction conditions on the properties of TM-precursor is investigated. The rotational speed, residence time, temperature and pH-value were varied in a broad range. The growth behavior of the particles, regarding the morphology, particle size distribution, tap density and chemical composition of TM-precursors as well as for lithiated cathode materials are investigated. The electrochemical properties of the corresponding cathode materials with their unique particle morphology in dependence of the co-precipitation conditions are comprehensively evaluated for finding the optimal synthesis conditions.
[1] J. Betz, G. Bieker, P. Meister, T. Placke, M. Winter, R. Schmuch, Adv. Energy Mater. 2018, 1803170/1-18.
[2] H. Li, P. Zhou, F. Liu, H. Li F. Cheng, J. Chen, Chem. Sci, DOI: 10.1039/c8sc03385d.
[3] J.-M. Kim, S.-M. Chang, J.-H. Chang, W.-S- Kim, Colloids and Surfaces A: Physicochem. Eng. Aspects (2011) 384, 31-39.
Li Buffer Interest in Silicon Based Anode to Improve Li-Ion Battery Cycle Life
Authors: Porcher Willy , Gutel Elise , Blanc Lionel , Haon Cédric , Reynier Yvan 
Published: February 2020

Silicon is a promising material at the negative electrode due to its huge specific capacity and its low potential. However, this high capacity reflects huge volume changes of around 270% which cause at nanoscale solid electrolyte interphase (SEI) fracture associated with irreversible Li consumption and at microscale electrode cracks with active material loss. To achieve a suitable cycle life, many studies reports the use of silicon particles incorporated in graphite material composite. This approach is consistent with the lowest volume capacity at the positive electrode. Considering the energy density at cell level, no significant improvement is obtained with higher silicon content at the negative electrode.
However the huge specific capacity of the silicon is not only a way to improve the energy density at cell. It is also a way to implement a lithium buffer at the negative electrode without sacrificing the energy density. In a standard Li-ion cell, the active lithium content is stored within the cathode. During the first cycle a certain amount of lithium is lost by SEI formation so that the remaining lithium is reduced. Many strategies are reported to incorporate extra lithium in the anode to compensate this loss [1]. By adding much more lithium, we were able to evaluate the interest of a lithium buffer which can a priori compensate the lithium loss at the first cycle and all along the cycle life.
Usingsilicon alloy blended with graphite material, several electrodes were coated with various silicon content, loadings and porosity by keeping constant the electrode thickness. Different prelithiation levels were then studied in pouch cell using NMC622 positive electrodes. Results show that it is possible to have 90% of capacity retention at cell level after 1000 cycles at C/2, 100% DOD and 25°C.
[1]: F. Holtstiege, P. Bärmann, R. Nölle, M. Winter, T. Packle, Batteries, 2018, 4, 4.
Polyanion-Type Anode Material for Lithium-Ion Batteries
Authors: Xia Yong-Yao 
Published: February 2020

Today’s anode for lithium ion batteries is dominated by graphite, with a low operate voltage at 0.1 V vs. Li+/Li, easy to format lithium dendrite and cause to safety risk. As an alternative anode material, the “zero-strain” spinel structure Li4Ti5O12 could avoid Li plating with a relative high intercalation potential (1.55 V vs. Li+/Li) and exhibits an excellent cycling stability. However, the slightly low capacity and high voltage of Li4Ti5O12 result in low energy density.
Herein, we report several polyanion-type anode materials for Li (Na)-ion Batteries (Figure 1). Figure 2 gives the crystal structure of Li2TiSiO5, which is illustrated as a layered structure with infinite sheets of distorted TiO6 octahedra and SiO4 tetrahedra, linked by Li atoms. The distorted TiO6 octahedral and SiO4 tetrahedral networks are thought to be the origin of the structural stability of this material. Figure 2 gives the typical charge/discharge curve of Li2TiSiO5 at between 0 and 3 V (vs. Li+/Li), delivers a reversible charge capacity (Li-ion extraction) of 308 mAh/g, with a voltage plateau below 1.0 V.
Fig. 1 (a) Phase diagram of polyanion-type materials. (b) Crystal structure of Li2TiSiO5 and (c) typical charge/discharge curve
References：
[1] Y-Y Xia, et al. Energy Environ. Sci. 2017,
10
, 1456-1464;
[2] Y-Y Xia, et al. Electrochim. Acta, 2018, 260, 695-702;
[3] Y-Y Xia, et al. ACS Appl. Energy Mater. 2018, doi10.1021/acsaem.8b01412.

Figure 1
Investigations on the Aging-Related Lithium Loss in Lithium Ion Batteries by Using 6Li-Isotopically-Enriched Cathode Material and Post-Mortem Analysis by Means of Laser Ablation-Inductively Coupled Plasma-Mass Spectrometry
Authors: Mense Maximilian , Siozios Vassilios , Winter Martin , Nowak Sascha 
Published: February 2020

In the last decades, the lithium ion battery (LIB) became the technology of choice for a huge variety of power storage applications. Nevertheless, the loss of performance caused by complex aging phenomena remains challenging. In the first electrochemical cycles, the liquid organic electrolyte is decomposed at the electrodes surfaces leading to the formation of an electrically insulating passivation layer on the anode, the solid electrolyte interphase (SEI). Although the SEI formation involves an irreversible loss of electrolyte and active lithium, it is an essential process to provide sufficient cycling stability, as it prevents the remaining electrolyte from further decomposition. In order to improve the cycle performance of LIBs a deeper understanding of the aging processes is crucial.
Focusing on the SEI formation process, common techniques for lateral and/or depth resolved isotopic surface analysis are time of flight-secondary ion mass spectrometry (ToF-SIMS) and glow discharge-mass spectrometry (GD-MS), respectively. However, lateral and depth resolved isotopic imaging of whole electrodes at a reasonable time scale is only possible with laser ablation-inductively coupled plasma-mass spectrometry (LA-ICP-MS). This work features the post-mortem analysis of graphitic SEI formed in LIBs, including a 6Li-isotopically-enriched LiNi1/3Co1/3Mn1/3O2 (NMC111) cathode material, to investigate the SEI formation process and the lithium distribution in the first electrochemical cycles. Therefore, lithium isotope deposition pattern of aged anodes are investigated in lateral and depth dimension by means of LA-ICP-MS.
Effective Pre-Electrochemical Treatment of Cu EQCM Electrode on Lithium Electrodeposition/Dissolution Processes
Authors: Niida Asako , Smaran Kumar Sai , Ohama Ayano , Uchino Yukina , Nishihara Kaho , Kondo Toshihiro 
Published: February 2020

Lithium has been extensively expected as one of the most ideal anode materials of the next generation lithium-based batteries, because of its higher theoretical specific capacity (3860 mA h g-1) and its most negative redox potential (-3.04 V vs. SHE). On the lithium anode surface, however, it is well-known that the dendrite, which further leads to poor battery performance and short circuit, forms in charging. In addition, solid electrolyte interphase (SEI), which is generated by decomposition of electrolytes and/or solvents, also accumulates on the anode surface during the anode reaction. An ideal SEI layer is expected to be higher and lower conductive for lithium ion and electron, respectively, and it is flexible and has a relatively uniform flat surface with an appropriate thickness, in order to avoid dendrite formation [1].
During the electrochemical reaction, on the other hand, electrochemical quartz crystal microbalance (EQCM) technique gives us information not only of mass change on the electrode surface but also resonance resistance change, which shows surface area change of the electrode [2,3] and/or density and viscosity change at the electrode/electrolyte solution interface [4,5]. Using this technique, we found that the pre-electrochemical treatment of the Cu EQCM electrode strongly effects on the lithium electrodeposition/dissolution processes.
Acknowledgements: This work was totally supported by the Advanced Low Carbon Technology Research and Development Program (ALCA), specially promoted research for innovative next generation batteries (SPRING) from the Japan Science and Technology (JST).
References:
[1] X.-B. Cheng, R. Zhang, C.-Z. Zhao, F. Wei, J.-G. Zhang, Adv. Sci. 3 (2016) 1500213.
[2] K. Kanamura, S. Shiraishi, Z. Takehara, J. Electrochem. Soc. 147 (2000) 2070.
[3] D. Aurbach, M. Moshkovich, Y. Cohen, A. Schechter, Langmuir 15 (1999) 2947.
[4] K. Naoi, M. Mori, Y. Naruoka, W. M. Lamanna, R. Atanasoski, J. Electrochem. Soc. 146 (1999) 462.
[5] N. Serizawa, S. Seki, K. Takei, H. Miyamoto, K. Yoshida, K. Ueno, N. Tachikawa, K. Dokko, Y. Katayama, M. Watanabe, T. Miura, J. Electrochem. Soc. 160 (2013) A1529.