Oier Arcelus

• CIC Energigune

Alkali-metal superoxides are gaining increasing interest as 2p magnetic materials for information and energy storage. Despite significant research efforts on bulk materials, gaps in our knowledge of the electronic and magnetic properties at the nanoscale still remain. Here, we focused on the role that structural details play in determining stabilit...

Clarifying the electronic structure of sodium superoxide (NaO2) is a key step in understanding the electrochemical behavior of Na-O2 batteries. Here we report a density functional theory study to explore the effect of atomic structure and morphology on the electronic properties of different model systems: NaO2 bulk, (100) surface, and small (NaO2)n...

FullProfAPP is a software tool for data processing, refinement and visualization of large collections of powder diffraction patterns. Featuring an intuitive graphical user interface, it seamlessly facilitates a variety of tasks. These include conducting full-profile phase searches, sequential and high-throughput Rietveld refinements, and managing b...

Climate Change and Materials Criticality challenges are driving urgent responses from global governments. These global responses drive policy to achieve sustainable, resilient, clean solutions with Advanced Materials (AdMats) for industrial supply chains and economic prosperity. The research landscape comprising industry, academe, and government id...

Over the last decades, Density Functional Theory (DFT) has been the standard quantum mechanical method for the atomistic modelling of solids, giving an insight into the functional properties of applied materials. However, current materials innovation requires the screening of increasingly large and complex chemical spaces for both disordered and me...

Sulfonimide salts are of great interest for battery use thanks to their special properties including sufficient superior chemical/thermal stabilities, structural flexibility, etc. In particular, the hydrogen-containing sulfonimide (difluoromethanesulfonyl)(trifluoromethanesulfonyl)imide anion {[N(SO2CF2H) (SO2CF3)]⁻, DFTFSI⁻}, stands out owing to i...

Electrode wetting is a critical step in the Lithium-Ion Battery manufacturing process. The injection of electrolyte in the electrodes’ porosity requires the application of pressure-vacuum pumping strategies without warranty that the full porosity will be fully occupied with electrolyte at the end of this process step. The electrode wettability stro...

The demand for lithium ion batteries (LIBs) in the market has gradually risen, with production increasing and expected to be boosted through the massive emergence of gigafactories. To meet industrial needs, the development of digital twins designed to accelerate the optimization of LIB manufacturing processes is essential. We report here a new thre...

Organic Redox Flow Batteries In article number 2107720, Alejandro A. Franco and co‐workers present a 3D model based on kinetic Monte Carlo to study the electrode–anolyte interface of a methyl viologen‐based organic redox flow battery. This model captures various electrode processes, including the electron transfer, ionic displacement, and degradati...

Finding low‐cost and nontoxic redox couples for organic redox flow batteries is challenging due to unrevealed reaction mechanisms and side reactions. In this study, a 3D kinetic Monte Carlo model to study the electrode‐anolyte interface of a methyl viologen‐based organic redox flow battery is presented. This model captures various electrode process...

The demand for lithium ion batteries (LIBs) on the market has gradually risen, with production increasing every year. To meet industrial needs, the development of digital twins designed to optimize LIB manufacturing processes is essential. Here, by using LiNi0.33Co0.33Mn0.33O2 (NMC111) material as an example, we introduce the realistic particles sh...

Thick electrodes suffer from poor rate capability and high ionic impedance due to their mesostructure heterogeneity. Therefore, optimizing thick electrode architectures becomes crucial. In this work, we report a systematic assessment of the ionic resistance in heterogeneous porous electrodes through the combination of computational simulations usin...

Electrolyte infiltration is one of the critical steps of the manufacturing process of lithium ion batteries (LIB). We present here an innovative machine learning (ML) model, based on the multi-layers perceptron (MLP) approach, to fast and accurately predict electrolyte flow in three dimensions, as well as wetting degree and time for LIB electrodes....

Composite graphite/silicon (Si) electrodes with low Si weight percentages are considered as a promising anode for next generation Li-ion batteries. In this context, understanding the mesostructural changes due to Si volume expansion and the complex electrochemical interplay between graphite and Si becomes crucial to unlock real-life applications of...

Composite graphite/silicon (Si) electrodes with low Si weight percentages are considered as a promising anode for next generation Li-ion batteries. In this context, understanding the microstructural changes due to Si volume expansion and the complex electrochemical interplay between graphite and Si becomes crucial to unlock real-life applications o...

Composite graphite/silicon (Si) electrodes with low Si weight percentages are considered as a promising anode for next generation Li-ion batteries. In this context, understanding the microstructural changes due to Si volume expansion and the complex electrochemical interplay between graphite and Si becomes crucial to unlock real-life applications o...

Li-ion battery electrodes manufacturing is raising broad interest from both experimental and computational perspectives, due to its impact on the cost, mechanical and electrochemical properties of the final electrodes and cells. Among the different manufacturing steps, solvent evaporation can trigger heterogeneities along the electrode mesostructur...

Li-ion battery electrodes manufacturing is raising broad interest from both experimental and computational perspectives, due to its impact on the cost, mechanical and electrochemical properties of the final electrodes and cells. Among the different manufacturing steps, solvent evaporation can trigger heterogeneities along the electrode mesostructur...

Aqueous organic redox flow batteries (AORFB) have become the promising pitch in large scale energy storage facilities, which offer fast electrochemistry kinetics, and relatively low system cost [1]. Nonetheless, finding the perfect redox couples in AORFB cells among all the possible candidates remains challenging, while the electrochemistry mechani...

Lithium-ion battery (LIB) manufacturing optimization is crucial to reduce its CO 2 fingerprint and cost, while improving their electrochemical performance. The latter is particularly challenging, due to the several parameters involved in LIB manufacturing and in their non-linear relationships. The aim of the ERC founded ARTISTIC project 1,2 is to d...

Electrolyte infilitration is one of the critical steps of the manufacturing process of lithium ion batteries. Along with being the most time-consuming step in manufacturing, electrolyte wetting directly impacts the battery cell energy density, power density and cycle life. We present here an innovative machine learning model to fast and accurately...

Graphite is one of the most used active materials in lithium‐ion battery negative electrodes thanks to its high specific capacity and low equilibrium potential. For over 40 years, one of the most discussed issues with this material revolves around the complex formation mechanism of the solid‐electrolyte interphase (SEI), which acts as a protective...

Lithium metal has been an attractive candidate as a next generation anode material. Despite its popularity, stability issues of lithium in the liquid electrolyte and the formation of lithium whiskers have kept it from practical use. Three-dimensional (3D) current collectors have been proposed as an effective method to mitigate whiskers growth. Alth...

Lithium-ion battery (LIB) manufacturing optimization is crucial to reduce its CO2 fingerprint and cost, while improving their electrochemical performance. In this article, we present an experimentally validated calendering Discrete Element Method model for LiNi0.33Mn0.33Co0.33O2–based cathodes by considering explicitly both active material (AM) and...

Electrolyte filling takes place between sealing and formation in Lithium Ion Battery (LIB) manufacturing process. This step is crucial as it is directly linked to LIB quality and affects the subsequent time consuming electrolyte wetting process. Although having fast, homogeneous and complete wetting is of paramount importance, this process has not...

Lithium-ion battery (LIB) manufacturing optimization is crucial to reduce its CO2 fingerprint and cost, while improving their electrochemical performance. In this article, we present an experimentally validated calendering Discrete Element Method model for LiNi0.33Mn0.33Co0.33O2–based cathodes by considering explicitly both active material (AM) and...

In this work we report a framework to understand the role of solvent-salt interactions and how they mediate the performance of sodium-air/O2 batteries. The utilization of suitable electrolyte materials remains a point of major concern within the research community, as their stability and decomposition pathways during cycling are intimately connecte...

Electrolytes with high ionic conductivity and intrinsic safety are key to achieving practical high-performance batteries and supercapacitors. Water-in-salt electrolytes (WiSE) render the performance of an aqueous lithium-ion battery well comparable to non-aqueous systems owing to the wide electrochemical windows and non-flammability. Critically, Wi...

Research into new energy storage technologies, for both portable and stationary applications, has become an urgent necessity. Rechargeable metal-air (oxygen) batteries are receiving intense interest as possible alternatives to lithium-ion batteries, because of their potential to provide higher gravimetric energies. While much attention has been foc...

Among high-capacity, low-cost cathode contenders for Na-ion batteries, layered transition metal oxides are particularly promising materials. Yet there is a strong need to improve their long-term stability and capacity retention due to unwanted phase transitions occurring during sodium insertion and extraction cycles. Here, using density functional...

Lithium salts based on perfluorinated sulfonimide anions (PSAs) are promising new electrolyte components for application in next-generation lithium batteries. Several typical symmetric ([(n-CmF2m+1SO2)2N]⁻, m = 0, 1, 2, 3, and 4) and asymmetric ([(FSO2) (n-CmF2m+1SO2)N], m = 1, 2, 4, 6, and 8) PSAs have been extensively investigated in recent years...

Magnetic properties of maricite (m) and triphlyte (t) polymorphs of NaFePO4 are investigated by combining ab-initio density functional theory with a model Hamiltonian approach, where a realistic Hubbard-type model for magnetic Fe 3d states in NaFePO4 is constructed entirely from first-principles calculations. For these purposes, we perform a compar...

Metal–organic frameworks (MOFs) are promising materials for batteries and supercapacitors. However, random crystal orientations and low conductivity can result in poor performance. Designing a convenient method to address these issues is therefore an important challenge. Here we describe an efficient strategy to fabricate self-supported MOF wall-li...

The search for Si-based anodes capable of undergoing low volume changes during electrochemical operation in rechargeable batteries is ample and active. Here we focus on crystalline Si24, a recently discovered open-cage allotrope of silicon, to thoroughly investigate its electrochemical performance using density functional theory calculations. In pa...

Cobalt hydroxide is a promising electrode material for supercapacitors due to the high capacitance and long cyclability. However, the energy storage/conversion mechanism of cobalt hydroxide is still vague at the atomic level. Here we shed light on how cobalt hydroxide functions as a supercapacitor electrode at operando conditions. We find that the...

Supplementary Figures and Supplementary Tables