Article
Nanoscience & Nanotechnology
Pallellappa Chithaiah, Ramesh Chandra Sahoo, Jun Ho Seok, Sang Uck Lee, H. S. S. Ramakrishna Matte, C. N. R. Rao
Summary: This study presents a simple synthetic strategy to obtain NbO2 as an anode material for LIB and SIB. NbO2 demonstrated high specific capacity, remarkable stability, and fast charging capability in both LIB and SIB. The excellent battery performances of NbO2 are attributed to various factors such as bulk and surface charging processes, lower ion diffusion energy barriers, and superior electronic conductivity.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Nanoscience & Nanotechnology
Pallellappa Chithaiah, Ramesh Chandra Sahoo, Jun Ho Seok, Sang Uck Lee, H. S. S. Ramakrishna Matte, C. N. R. Rao
Summary: In this study, NbO2, an anode material with fast charging capabilities and stability, was synthesized using a simple strategy and its applications in Li-ion batteries (LIBs) and Na-ion batteries (SIBs) were investigated. NbO2 showed high specific capacity and remarkable stability in LIBs, as well as unique fast charging capability. In SIBs, NbO2 exhibited high specific capacity and good cycling performance. Density functional theory analysis revealed various features of NbO2 that contribute to the observed battery performances.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Physical
Dominika Baster, Lukasz Kondracki, Emad Oveisi, Sigita Trabesinger, Hubert H. Girault
Summary: Sodium-vanadium hexacyanoferrate shows high and stable working potential in a liquid organic electrolyte, achieving excellent capacity retention after 200 cycles. Vanadium substitution in the Prussian blue crystal structure improves cycle life and represents progress in developing cathode materials for Na-ion batteries.
ACS APPLIED ENERGY MATERIALS
(2021)
Article
Chemistry, Physical
Hee Jae Kim, Jae Hyeon Jo, Ji Ung Choi, Natalia Voronina, Docheon Ahn, Tae-Yeol Jeon, Hitoshi Yashiro, Yauhen Aniskevich, Genady Ragoisha, Eugene Streltsov, Seung-Taek Myung
Summary: Carbon-modified Li4Ti5O12 spinel successfully stores potassium and exhibits excellent electrode performance, including high initial charge capacity, cycling stability, and high-rate capability.
ENERGY STORAGE MATERIALS
(2021)
Article
Chemistry, Physical
Juezhi Yu, Jing Li, Zhi Yi Leong, Dong-sheng Li, Jiong Lu, Qing Wang, Hui Ying Yang
Summary: This study demonstrates the reversible intercalation and deintercalation of protons in crystalline 2,6-dihydroxyanthraquinone (DHAQ), which is utilized in a rechargeable proton battery system with high capacity retention rate. Furthermore, the morphology evolution from particulate DHAQ into centimeter-scale nanofibers is observed during battery cycling.
MATERIALS TODAY ENERGY
(2021)
Article
Chemistry, Physical
Han Li, Yao Wang, Xudong Zhao, Junteng Jin, Qiuyu Shen, Jie Li, Yukun Liu, Xuanhui Qu, Lifang Jiao, Yongchang Liu
Summary: Natriumsuperionic conductor (NASICON)-type phosphates with 3D open frameworks have attracted attention as cathodes for sodium-ion batteries. However, they suffer from mediocre energy density and rapid capacity decay. In this study, a multielectron reaction and low-strain Na(3.5)Fe(0.5)V-Cr-0.5(PO4)(3)/C cathode material was designed, which exhibited high working voltage, high reversible capacity, and high cycling stability.
ACS ENERGY LETTERS
(2023)
Article
Chemistry, Physical
Guisheng Liang, Xuhui Xiong, Liting Yang, Xianhu Liu, Renchao Che
Summary: Sodium-ion batteries (SIBs) have gained attention for grid-scale energy storage due to the abundance and cost-effectiveness of sodium. The development of electrode materials with stable long-term capacity remains a challenge. The use of Ca-CeVO4 compound as an electrode material shows exceptional cycling stability and high reversible capacity, contributing to the future design of stable electrode materials for long-life SIBs.
JOURNAL OF MATERIALS CHEMISTRY A
(2021)
Article
Chemistry, Multidisciplinary
Kangkang Jia, Linna Zhu, Fei Wu
Summary: In this study, two molecules (Na-CPN and Na-CPP) were synthesized and used as anode materials for sodium-ion batteries. Na-CPP demonstrated high reversible capacity and excellent cyclic performance, while Na-CPN exhibited inferior performance due to larger polarization, particle size, and charge transport resistance.
Article
Nanoscience & Nanotechnology
Tavinder Singh, Jyoti Roy Choudhuri, Malay Kumar Rana
Summary: This study investigates the potential of alpha-graphyne as an anode material for sodium-ion batteries. The results show that alpha-graphyne has a high theoretical capacity and an ideal operating voltage for NIBs.
Article
Energy & Fuels
Gaushiya A. Shaikh, David Cornil, Sanjeev K. Gupta, Rajeev Ahuja, P. N. Gajjar
Summary: The applicability of a two-dimensional beta-antimonene monolayer as a negative electrode material for Na-, K-, and Mg-ion batteries has been studied, and it has been found to have low diffusion barriers and high storage capacity, offering excellent performance.
Article
Chemistry, Multidisciplinary
Dong Guo, Jiaao Wang, Tianxing Lai, Graeme Henkelman, Arumugam Manthiram
Summary: A localized saturated electrolyte (LSE) with 2-methyltetrahydrofuran (MeTHF) as an inner sheath solvent is proposed as a new electrolyte for Na-S batteries, which overcomes the challenges posed by the existing electrolytes and enables the development of dendrite-inhibited and shuttle-free Na-S batteries. The LSE features a low salt-to-solvent ratio and low diluent-to-solvent ratio, which expands the limit of localized high concentration electrolyte (LHCE). With this electrolyte, pouch cells with decent cycling performance under demanding conditions are demonstrated.
ADVANCED MATERIALS
(2023)
Review
Chemistry, Multidisciplinary
Shuangyan Qiao, Qianwen Zhou, Meng Ma, Hua Kun Liu, Shi Xue Dou, Shaokun Chong
Summary: Rechargeable sodium-ion batteries (SIBs) face challenges in electrode materials due to the large ionic radius of Na-ion. However, progress has been made in intercalation, conversion, alloying, conversion-alloying, and organic anode materials for SIBs. Various optimization strategies have been summarized to improve the electrochemical properties of anodes. The merits, drawbacks, challenges, and future directions for high-performance anode materials are discussed.
Article
Chemistry, Physical
Jiarong He, Tao Tao, Fan Yang, Zhipeng Sun
Summary: Sodium-ion batteries (SIBs) are a promising choice for stable energy storage systems due to their abundant sodium resources and excellent cycle stability. In this study, two hydrated vanadium phosphates were prepared and used as novel anodes for SIBs, revealing their Na+ intercalation mechanism. One of these structures exhibited higher discharge capacity, better rate capability, smaller polarization and impedance, suggesting it as a potential candidate for next-generation SIBs anodes.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Guillermo Alvarez Ferrero, Gustav Avall, Katherine A. Mazzio, Youhyun Son, Knut Janssen, Sebastian Risse, Philipp Adelhelm
Summary: In this study, it was found that solvent co-intercalation can occur in layered materials such as titanium disulfide, in addition to graphite. Operando X-ray diffraction and dilatometry were used to investigate the storage mechanisms of different electrolyte solvents. Density functional theory was employed to explain the solvent co-intercalation phenomenon and its dependence on solvation shell stability. A proof-of-concept solvent co-intercalation battery was successfully demonstrated by pairing a TiS2 electrode with a graphite electrode.
ADVANCED ENERGY MATERIALS
(2022)
Article
Nanoscience & Nanotechnology
Jyotirmoy Deb, Rajeev Ahuja, Utpal Sarkar
Summary: In this study, the potential of pentagraphyne (PG-yne) as an anode material for Li/Na ion batteries was explored using density functional theory. It was found that PG-yne has a high theoretical capacitance and low diffusion barriers, making it a promising candidate for anode materials. The fast diffusion of Li/Na ions over the PG-yne surface further supports its applicability.
ACS APPLIED NANO MATERIALS
(2022)
Review
Chemistry, Multidisciplinary
Teo Lombardo, Marc Duquesnoy, Hassna El-Bouysidy, Fabian Aren, Alfonso Gallo-Bueno, Peter Bjorn Jorgensen, Arghya Bhowmik, Arnaud Demortiere, Elixabete Ayerbe, Francisco Alcaide, Marine Reynaud, Javier Carrasco, Alexis Grimaud, Chao Zhang, Tejs Vegge, Patrik Johansson, Alejandro A. Franco
Summary: This article is a critical review of the application of artificial intelligence/machine learning methods in battery research. It aims to provide a comprehensive and authoritative review that is easily understandable to the battery community. The review discusses the concepts, approaches, tools, outcomes, and challenges of using AI/ML to accelerate the design and optimization of the next generation of batteries, and intends to make these tools accessible to the chemistry and electrochemical energy sciences communities while covering various aspects of battery R&D.
Article
Chemistry, Physical
Idoia Ruiz Larramendi, Inigo Lozano, Marina Enterria, Rosalia Cid, Maria Echeverria, Sergio Rodriguez Pena, Javier Carrasco, Hegoi Manzano, Garikoitz Beobide, Imanol Landa-Medrano, Teofilo Rojo, Nagore Ortiz-Vitoriano
Summary: The use of bulky cations TBA(+) and Cs+ in Na-O-2 batteries as electrolyte additives helps stabilize sodium superoxide and promote larger NaO2 cube growth, with Cs+ showing a stronger effect. Both additives increase discharge capacity, with Cs+ providing a 50% enhancement. TBA(+) improves superoxide stabilization, but steric hindrance limits its interaction compared to Cs+. The presence of Cs+ leads to a more stable solid-electrolyte interphase, enhancing the cycle life of Na-O-2 batteries.
ADVANCED ENERGY MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Maider Zarrabeitia, Francesco Nobili, Oier Lakuntza, Javier Carrasco, Teofilo Rojo, Montse Casas-Cabanas, Miguel Angel Munoz-Marquez
Summary: This article investigates the factors contributing to the capacity fading of P2-Na-2/3[Fe1/2Mn1/2]O-2 cathode material for sodium-ion batteries. Through experimental and theoretical analysis, it is found that the observed capacity fading is mainly attributed to the structural phase transition at high voltage, which leads to an increase in bulk electronic resistance.
COMMUNICATIONS CHEMISTRY
(2022)
Editorial Material
Energy & Fuels
Oier Arcelus, Alejandro A. Franco
Summary: Lithium-sulfur batteries are potential candidates for the next generation of batteries, and the challenges in their commercial deployment are gradually being addressed. Battery manufacturing is a complex process that requires in-depth knowledge of the system, and manufacturing simulations are invaluable in advancing this field.
JOURNAL OF PHYSICS-ENERGY
(2022)
Article
Chemistry, Physical
Alex Aziz, Javier Carrasco
Summary: Magnesium has attracted growing interest for its abundance, lightweight properties, and relatively low cost. However, its reactivity in aqueous environments is poorly understood. In this study, water/Mg interfaces were investigated using the computationally efficient implicit solvent model VASPsol. It was found that different Mg surfaces formed different electrochemical double layers, and the position of the diffuse cavity surrounding the interface affected the potential of zero charge and the electron double layer capacitance.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Lixin Qiao, Sergio Rodriguez Pena, Maria Martinez-Ibanez, Alexander Santiago, Itziar Aldalur, Elias Lobato, Eduardo Sanchez-Diez, Yan Zhang, Hegoi Manzano, Haijin Zhu, Maria Forsyth, Michel Armand, Javier Carrasco, Heng Zhang
Summary: This article introduces two highly lithium-ion conductive and solvent-free polymer electrolytes using benzene-based lithium salts LiBTFSI and LiTPBTFSI, and reveals the reason for the performance improvement through molecular dynamics simulations. The results show that pi-pi stacking interactions can be an effective strategy for designing novel electrolyte salts, providing a new approach for achieving highly selective lithium-ion conductive polymer electrolytes.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Abbos Shodiev, Mehdi Chouchane, Miran Gaberscek, Oier Arcelus, Jiahui Xu, Hassan Oularbi, Jia Yu, Jianlin Li, Mathieu Morcrette, Alejandro A. Franco
Summary: This study provides a systematic assessment of ionic resistance in heterogeneous porous electrodes, showing that progressively decreasing porosity leads to higher performance in thick electrodes.
ENERGY STORAGE MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Jia Yu, Garima Shukla, Rocco Peter Fornari, Oier Arcelus, Abbos Shodiev, Piotr de Silva, Alejandro A. Franco
Summary: This study presents a 3D kinetic Monte Carlo model to study the electrode-anolyte interface of an organic redox flow battery. The model captures various electrode processes and demonstrates the formation of the electrical double layer due to ionic transport. The simulated electrochemical kinetics are found to be in agreement with the Nernst equation. The flexibility of the model allows for simulating the behavior of different redox couples and considering other molecular-scale phenomena.
Article
Chemistry, Physical
Mauricio Rincon Bonilla, Fabian A. Garcia Daza, Henry A. Cortes, Javier Carrasco, Elena Akhmatskaya
Summary: This study investigates the diffusion dynamics of Li+ through ceramic/polymer interfaces under high polymer confinement conditions. The results reveal the thermodynamic hindrance of Li+ hopping towards the polymer phase and the kinetic slowdown of Li+ from the polymer to the ceramic phase. The study also demonstrates that the overlap of polymer chains near the interface decreases the diffusivity of Li+.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Chemistry, Physical
Javier Carrasco, Andrey Golov
Summary: Atomistic-level understanding of ion migration mechanisms plays a key role in designing high-performance solid-state ion conductors. The topological analysis of procrystal electron density provides an efficient solution for the computational challenges faced in studying complex, low-symmetry structures.
NPJ COMPUTATIONAL MATERIALS
(2022)
Article
Chemistry, Physical
Brigette A. . Fortuin, Leire Meabe, Sergio Rodriguez Pena, Yan Zhang, Lixin Qiao, Julen Etxabe, Lorena Garcia, Hegoi Manzano, Michel Armand, Maria Martinez-Ibanez, Javier Carrasco
Summary: The chemical modification of solid polymer electrolytes in Li-metal batteries has been studied to enhance cell performance. This study investigates simultaneous chemical modification of the polymer matrix and lithium salt, examining ion coordination environments, ion transport mechanisms, and molecular speciation. By substituting F atoms with H atoms in the LiTFSI salt, lithium(difluoromethanesulfonyl) (trifluoromethanesulfonyl)imide (LiDFTFSI) and lithium bis(difluoromethanesulfonyl)imide (LiDFSI) salts are formed, promoting anion immobilization and increasing the lithium transference number. Additionally, replacing poly(ethylene oxide) (PEO) with poly(epsilon-caprolactone) (PCL) alters charge carrier speciation, affecting macroscopic properties such as Li+ conductivity and transference number.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Jiahui Xu, Alain C. Ngandjong, Chaoyue Liu, Franco M. Zanotto, Oier Arcelus, Arnaud Demortiere, Alejandro A. Franco
Summary: The demand for lithium ion batteries (LIBs) is increasing and the development of digital twins to optimize LIB manufacturing processes is essential. A new three-dimensional physics-based modeling workflow is able to predict the influence of manufacturing parameters on electrode microstructure, providing more accurate simulation results through the use of Coarse-Grained Molecular Dynamics.
JOURNAL OF POWER SOURCES
(2023)
Article
Chemistry, Physical
Amina El Malki, Mark Asch, Oier Arcelus, Abbos Shodiev, Jia Yu, Alejandro A. Franco
Summary: Electrode wetting is a critical step in the Lithium-Ion Battery manufacturing process, which requires the injection of electrolyte into the electrodes' porosity. The wetting quality depends on various factors such as the contact angle, electrode microstructure, and electrolyte properties. Computational fluid dynamics and machine learning techniques can be used to optimize this multi-parameter process.
JOURNAL OF POWER SOURCES ADVANCES
(2023)
Article
Chemistry, Multidisciplinary
Eduardo Sanchez-Diez, Lorena Garcia, Oier Arcelus, Lixin Qiao, Leire San Felices, Javier Carrasco, Michel Armand, Maria Martinez-Ibanez, Heng Zhang
Summary: Sulfonimide salts, especially hydrogen-containing sulfonimide (difluoromethanesulfonyl)(trifluoromethanesulfonyl)imide, have attracted great interest in the field of batteries due to their superior chemical/thermal stabilities and structural flexibility. This study presents the structural analysis of potassium (difluoromethanesulfonyl)(trifluoromethanesulfonyl)imide, showing that it crystallizes in an orthorhombic cell and has similar features to conventional sulfonimide salt potassium bis(trifluoromethanesulfonyl)imide. Density functional theory calculations reveal the hindrance of the conversion between trans and cis DFTFSI- anions, but the presence of K+ mitigates the energy difference by forming strong tridentate coordination with oxygen atoms in cis KDFTFSI. This work provides insights into the structure-property relations of hydrogenated sulfonimide anions and inspires the design of new anions for battery research.
FRONTIERS IN CHEMISTRY
(2023)
Article
Chemistry, Physical
Brigette A. Fortuin, Leire Meabe, Sergio Rodriguez Pena, Yan Zhang, Lixin Qiao, Julen Etxabe, Lorena Garcia, Hegoi Manzano, Michel Armand, Maria Martinez-Ibanez, Javier Carrasco
Summary: The development of Li-metal batteries has led to research on the chemical modification of solid polymer electrolytes, involving the tuning of polymer or Li salt properties to improve overall cell performance. This study focuses on the simultaneous chemical modification of both the polymer matrix and lithium salt, exploring ion coordination environments, ion transport mechanisms, and molecular speciation. By substituting F atoms with H atoms in the Li salt and exchanging PEO with PCL, the lithium transference number and charge carrier speciation can be enhanced. Molecular dynamics simulations and experimental techniques help analyze the solvation structure and synergistic effects on macroscopic properties such as Li+ conductivity and transference number.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
