Review
Chemistry, Multidisciplinary
Liang Zhao, Baichuan Ding, Xian-Ying Qin, Zhijie Wang, Wei Lv, Yan-Bing He, Quan-Hong Yang, Feiyu Kang
Summary: This article provides a comprehensive overview of the origin, roles, and research progress of NG-based materials in ongoing LIBs. It covers the structure, properties, electrochemical performance, modification methods, derivatives, composites, and applications of NG. The strategies to improve their high-rate and low-temperature charging performance are also discussed, along with prospects for the development and future applications of NG-based materials.
ADVANCED MATERIALS
(2022)
Article
Physics, Multidisciplinary
A. Chafai, I. Bouziani, S. Bouhou, I. Essaoudi, R. Ahuja, C. A. Duque, A. Ainane
Summary: The study investigates the electronic and optical properties of barium atoms intercalated within AB-stacked bilayer graphene (AB-2LG). The intercalation of barium atoms increases the interlayer distance and induces a change in the space group number. The electronic behavior of the barium-intercalated AB-2LG is found to be metallic, and the optical properties exhibit an anisotropic character with enhanced optical absorption in certain spectral ranges.
EUROPEAN PHYSICAL JOURNAL PLUS
(2023)
Article
Chemistry, Multidisciplinary
Zhao Wang, Chang Yu, Huawei Huang, Wei Guo, Changtai Zhao, Weicheng Ren, Yuanyang Xie, Jieshan Qiu
Summary: The research introduces a novel field-induced energy accumulation strategy to achieve fast preparation of FeCl3-graphite intercalation compounds, which exhibit high volumetric capacity and self-activation characteristics in lithium storage. These findings provide valuable insights for further exploration of metal chloride-intercalated graphite for lithium storage applications.
ADVANCED FUNCTIONAL MATERIALS
(2021)
Article
Chemistry, Physical
Hideaki Oka, Yoshinari Makimura, Takeshi Uyama, Takamasa Nonaka, Yasuhito Kondo, Chikaaki Okuda
Summary: At elevated temperatures, Li deintercalated from graphite through reaction with the binder and the formation of a Li-defect stage-1 structure, maintaining the same stage structure. The lattice misfit drastically decreased with increasing temperature, suggesting a solid-state reaction. The kinetics for Li graphite intercalation compounds at elevated temperatures provide insights into the Li intercalation/deintercalation mechanism in graphite electrodes for Li-ion batteries.
JOURNAL OF POWER SOURCES
(2021)
Article
Electrochemistry
Jun Wang, Yidan Cao, M. N. Obrovac
Summary: Hydrothermally deposited carbon coatings were evaluated for their application in Li-ion battery materials. The coatings exhibited high uniformity and porosity, with a density of 1.89 g ml(-1) and a surface area of 370 m(2) g(-1). When cycled between 7 mV and 0.9 V, the hydrothermally deposited carbon showed a reversible capacity of 230 mAh g(-1) in lithium cells. The application of carbon coatings hydrothermally onto graphite particles effectively reduced surface reactions and increased coulombic efficiency in lithium cells. However, the high surface area and porosity of the hydrothermal coating may limit its applicability in commercial Li-ion cells.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Masayuki Shirai, Kohei Kubo, Mika Sodeno, Hidetaka Nanao
Summary: A method of inserting platinum nanosheets between graphite layers was achieved through a thermal treatment process. The formation of platinum nanosheets is influenced by the type of graphite, and their location affects the selectivity in cinnamaldehyde hydrogenation.
CHEMISTRY-AN ASIAN JOURNAL
(2021)
Review
Chemistry, Multidisciplinary
Qing Cao, Fabian Grote, Marleen Hussmann, Siegfried Eigler
Summary: This review article focuses on the chemistry and physics of intercalated layered 2D materials, particularly intercalated bilayer and few-layer systems. It discusses the importance of intercalated graphene and transition metal dichalcogenides, describes various synthetic methods and current research directions, and provides an outlook on the future of this emerging field of research.
NANOSCALE ADVANCES
(2021)
Article
Chemistry, Physical
Qian Hou, Peiwen Li, Yaqin Qi, Yueda Wang, Minghao Huang, Chao Shen, Hongfa Xiang, Nan Li, Keyu Xie
Summary: Deep eutectic electrolytes (DEEs) provide a safe solution for high-temperature batteries. By formulating DEE with succinonitrile (SCL) and lithium bis(fluorosulfonyl)imide (LiFSI), the mesocarbon microbead (MCMB) anode in high-temperature Li-ion batteries can be promoted. The temperature-sensitive mechanism of solid electrolyte interphase (SEI) evolution on the MCMB is deciphered, and it is found that the solvation chemistry is regulated by temperature. The synergy of DEE and high-temperature optimized interphase improves the cycling stability of MCMB/Li and LiFePO4/MCMB cells at high temperature.
ACS ENERGY LETTERS
(2023)
Article
Chemistry, Applied
Mika Sodeno, Shusuke Kato, Hidetaka Nanao, Masayuki Shirai
Summary: Platinum nanoparticles intercalated between layers of commercially available graphite powder samples were successfully synthesized through the insertion of platinum chloride and hydrogen reduction. The morphology of the platinum nanosheets varied depending on the surface area of the graphite powder samples.
Article
Nanoscience & Nanotechnology
Oguz Bayindir, Ikramul Hasan Sohel, Melek Erol, Ozgur Duygulu, Mehmet Nurullah Ate
Summary: This study introduces a new design paradigm for electrode preparation that significantly enhances the fast-charging capabilities of a graphite anode by controlling crystallographic orientation. By using neodymium magnets under a dynamic magnetic field, the graphite particles align along specific crystal planes, allowing for an 80% charge state in just 50 minutes at a 1C charge rate, compared to 138 minutes for randomly oriented graphite electrodes. The outstanding electrochemical performance of the oriented graphite electrodes was confirmed through various characterization techniques.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Energy & Fuels
Dominik Wycisk, Marc Oldenburger, Marc Gerry Stoye, Toni Mrkonjic, Arnulf Latz
Summary: This paper proposes modifications to the Plett model, linking the slope of the transition between charge and discharge OCV curves to the slope of the OCV curves themselves, resulting in reduced measurement and parameterization time. It also improves the modeling of total voltage hysteresis in composite electrodes.
JOURNAL OF ENERGY STORAGE
(2022)
Article
Electrochemistry
Qingyuan Dong, Bo Hong, XinJing Huang, Maohui Bai, Yanqing Lai
Summary: The growth of lithium dendrites on graphite negative electrodes during high charging rates can be suppressed by using expansion graphite as inducing sites, allowing for stable plating and stripping of lithium metal.
ELECTROCHIMICA ACTA
(2022)
Article
Materials Science, Multidisciplinary
Alexander S. Goloveshkin, Alexandre S. Golub, Ekaterina D. Grayfer, Viktor G. Makotchenko, Vladimir E. Fedorov
Summary: This study builds a structural model of the intercalation compound C2F·xClF3 and explains the experimentally observed composition of the product of gas-phase fluorination of natural graphite. The X-ray diffraction patterns of the compound were studied and the phase composition, crystal structure parameters, and sizes of ordered regions were refined. The study also examines the noncovalent bonding interactions between the components of the compound using topological analysis and evaluation of interaction energies.
DIAMOND AND RELATED MATERIALS
(2023)
Article
Medicine, General & Internal
Sarah E. Morris, Charles A. Sanislow, Jenni Pacheco, Uma Vaidyanathan, Joshua A. Gordon, Bruce N. Cuthbert
Summary: The seven pillars of RDoC have provided a foundation for psychiatric research, emphasizing the importance of integrative analysis, dimensional approaches, and novel methods. The RDoC framework shows flexibility and can be applied in diverse areas, highlighting the significance of developmental trajectories within and across neurobehavioral domains and the value of computational methods in elucidating complex relationships.
Article
Chemistry, Physical
Chuan Tang, Siliang Chang, Qian Wu, Lei Kang, Kai Feng, Xianghe Meng, Shengqi Chu, Hongwei Huang, Mingjun Xia
Summary: The study investigated a new high-performance titanyl germanate anode, Rb4Li2TiOGe4O12 (RLTG), for lithium-ion storage properties. Due to the multi-electron reactions of Ti and Ge and the polyanion framework, RLTG exhibits a high discharge specific capacity and decent capacity retention performance. In addition, RLTG shows a good rate capability in a wide range of current densities. Furthermore, detailed analysis of discharge/charge behaviors was conducted using various techniques and calculations.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Physics, Condensed Matter
Laura E. Ratcliff, Luigi Genovese, Hyowon Park, Peter B. Littlewood, Alejandro Lopez-Bezanilla
Summary: This study provides a detailed exploration of the f-atomic orbital occupancy space for UO2 using a first principles approach based on density functional theory. The results show that the computational complexity of the energy landscape of a correlated f-electron oxide is much richer than previously demonstrated, and multiple previously unexplored metastable electronic states of UO2 have been discovered.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Review
Chemistry, Multidisciplinary
William Dawson, Augustin Degomme, Martina Stella, Takahito Nakajima, Laura E. Ratcliff, Luigi Genovese
Summary: In the past decade, advancements in computational technology have allowed for larger system sizes to be simulated using density functional theory. This has enabled computational physicists and chemists to collaborate with experimentalists and consider portions of systems as building blocks for analysis. It has also highlighted the need to bridge knowledge gaps in order to simulate increasingly realistic systems.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
(2022)
Article
Chemistry, Physical
Martina Stella, Kritam Thapa, Luigi Genovese, Laura E. Ratcliff
Summary: In this study, a new variation of constrained DFT (CDFT), called T-CDFT, is introduced for calculating excitation energies more efficiently. T-CDFT outperforms traditional methods like TDDFT and Delta SCF in terms of accuracy and computational cost when applied to a set of gas-phase acene molecules and OLED emitters. It can accurately calculate both local excitations and charge transfer (CT)-like excitations.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Asma A. Medjahed, Tao Zhou, Juan Camilo Alvarez Quiceno, Pia Dally, Pascal Pochet, Tobias U. Schulli, David Djurado, Peter Reiss, Stephanie Pouget
Summary: This study investigates the mechanisms of strain and texture observed in MAPbI(3) thin films deposited on various oxide substrates. The results show that the strain of the perovskite layers is essentially relaxed behavior, contradicting the commonly accepted hypothesis. The texture in the perovskite layers is studied using synchrotron full-field diffraction X-ray microscopy, and the stability of different orientations is analyzed by DFT calculations.
ADVANCED ENERGY MATERIALS
(2022)
Article
Nanoscience & Nanotechnology
Mickael Martin, Pascal Pochet, Hanako Okuno, Carlos Alvarez, Edith Bellet-Amalric, Pauline Hauchecorne, Theo Levert, Bernard Pelissier, Lukasz Borowik, Franck Bassani, Sylvain David, Jeremy Moeyaert, Thierry Baron
Summary: In this article, a fab-compatible metal-organic chemical vapor deposition growth process of two-dimensional (2D) layered GaSe on Si(111) wafers is presented. The crystallographic orientation of 2D-GaSe can be guided by using a slightly misoriented Si wafer. The resulting layer is nearly free from antiphase boundaries, and a sequential process is proposed to reduce the density of screw dislocations. The electrical activity of defects near antiphase boundaries is discussed, highlighting the potential of integrating 2D-optical transceivers in Si CMOS technology.
Article
Materials Science, Multidisciplinary
L-A Michez, M. Petit, V Heresanu, V Le Thanh, E. Prestat, F. D'Acapito, Q. Ramasse, F. Boscherini, P. Pochet, M. Jamet
Summary: This study extensively characterizes the structural and magnetic properties of Mn5Ge3Cx films grown on Ge(111) using advanced techniques. The results show that C atoms are mainly located in octahedral voids formed by Mn atoms and the formation of Mn23C6 clusters with higher C concentration. This paper provides a complete picture of the structure of Mn5Ge3Cx in thin films, which is essential for optimizing their magnetic properties.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Physics, Applied
Tawfiqur Rakib, Pascal Pochet, Elif Ertekin, Harley T. Johnson
Summary: Isolated atomic planes can be assembled into a multilayer van der Waals heterostructure to create moire patterns. Moire engineering involves both the design of moire patterns and the exploitation of these patterns to tune physical properties of vdW heterostructures, such as in the observation of correlated electronic states and unconventional superconductivity in twisted bilayer graphene.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Mitisha Surana, Ganesh Ananthakrishnan, Matthew M. Poss, Jad Jean Yaacoub, Kaihao Zhang, Tusher Ahmed, Nikhil Chandra Admal, Pascal Pochet, Harley T. Johnson, Sameh Tawfick
Summary: The study investigates the impact of interfacial interaction between 2D materials and the substrate on the electronic properties, and quantitatively analyzes the orientation-dependent facet topographies observed on graphene using electron backscatter diffraction and atomic force microscopy. Molecular simulations reveal that apart from anisotropic interfacial energy, graphene strain plays a critical role in forming the observed topographies. These findings are also applicable to other 2D/3D heterostructures.
Article
Chemistry, Physical
William Dawson, Eisuke Kawashima, Laura E. Ratcliff, Muneaki Kamiya, Luigi Genovese, Takahito Nakajima
Summary: In this study, we present recent developments of the NTChem program for large scale hybrid density functional theory calculations on the supercomputer Fugaku. We combine these developments with a complexity reduction framework to assess the impact of basis set and functional choice on fragment quality and interaction. Furthermore, we utilize the all electron representation to study system fragmentation in different energy envelopes. Based on this analysis, we propose two algorithms for computing the orbital energies of the Kohn-Sham Hamiltonian, which can efficiently be applied to systems composed of thousands of atoms and reveal the origin of spectral properties.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Luigi Genovese, William Dawson, Takahito Nakajima, Viviana Cristiglio, Valerie Vallet, Michel Masella
Summary: We propose a hybrid, multi-method computational scheme for protein/ligand systems, suitable for use on modern and forthcoming parallel computing systems. This scheme combines a multi-scale polarizable molecular modeling approach with an efficient Density Functional Theory (DFT) linear scaling method for simulation analysis. Using this scheme, we investigate α-ketoamide inhibitors targeting the main protease of SARS-CoV-2, and compare the results with high-end ab initio computations. The DFT approach allows for fragmentation of the system and investigation of interaction strength between identified fragment pairs, highlighting the importance of considering multiple protease/inhibitor conformations for reliable interaction data.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Computer Science, Interdisciplinary Applications
Ivan Duchemin, Luigi Genovese, Eloise Letournel, Antoine Levitt, Simon Ruget
Summary: We present a novel numerical approach for computing resonances induced by localized defects in crystals. This method utilizes an integral equation in the defect region to determine the analytic continuations of resolvents. By expressing the resonance in terms of a localized resonance source, the integral equation can be efficiently solved using the Green function of the perfect crystal computed through a complex deformation of the Brillouin zone, known as Brillouin Complex Deformation (BCD), extending the concept of complex coordinate transformations to reciprocal space.
JOURNAL OF COMPUTATIONAL PHYSICS
(2023)
Article
Materials Science, Paper & Wood
Jurgen Reitbauer, Eduardo Machado Charry, Rene Eckhart, Cemile Soezeri, Wolfgang Bauer
Summary: The structure of fibre network in tissue paper is complex and difficult to analyze. 2D cross-sectional images and 3D X-ray microtomography were used to evaluate and quantify the intrinsic properties of tissue fibre network. The results showed that 2D and 3D evaluations have similar trends in terms of intrinsic thickness, but porosity did not show any correlation between the two methods.
Article
Materials Science, Multidisciplinary
Vikram Gavini, Stefano Baroni, Volker Blum, David R. Bowler, Alexander Buccheri, James R. Chelikowsky, Sambit Das, William Dawson, Pietro Delugas, Mehmet Dogan, Claudia Draxl, Giulia Galli, Luigi Genovese, Paolo Giannozzi, Matteo Giantomassi, Xavier Gonze, Marco Govoni, Francois Gygi, Andris Gulans, John M. Herbert, Sebastian Kokott, Thomas D. Kuehne, Kai-Hsin Liou, Tsuyoshi Miyazaki, Phani Motamarri, Ayako Nakata, John E. Pask, Christian Plessl, Laura E. Ratcliff, Ryan M. Richard, Mariana Rossi, Robert Schade, Matthias Scheffler, Ole Schutt, Phanish Suryanarayana, Marc Torrent, Lionel Truflandier, Theresa L. Windus, Qimen Xu, Victor W-Z Yu, D. Perez
Summary: Electronic structure calculations provide important insights into physical and chemical properties of various systems, and they are crucial in fields like materials science and computational chemistry. As we enter the exascale era, there are new opportunities and challenges in terms of simulation capabilities and efficient use of new architectures. This roadmap discusses the current status, development priorities, and plans of 14 electronic structure codes in tackling these challenges and leveraging the benefits of exascale computing.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
(2023)
Article
Multidisciplinary Sciences
Marco Zaccaria, Luigi Genovese, William Dawson, Viviana Cristiglio, Takahito Nakajima, Welkin Johnson, Michael Farzan, Babak Momeni
Summary: The study focuses on the interactions of the SARS-CoV-2 spike protein with host receptors and antibodies, especially highlighting the impact of the E484K mutation on these interactions. The findings suggest that the mutation alters the binding strength to host receptors and potentially affects neutralizing antibodies.
Article
Chemistry, Physical
Nathalie K. Fernando, Martina Stella, William Dawson, Takahito Nakajima, Luigi Genovese, Anna Regoutz, Laura E. Ratcliff
Summary: Research indicates that the core and valence states of TADF emitters exhibit different characteristics in disordered thin films, with the electronic structure being strongly influenced by external environment and internal parameter variations. By simulating gas phase molecules with varying levels of disorder, it is possible to assess the relative sensitivity of different states to factors such as torsion angle variations. Theoretical results show good agreement with experimental results, highlighting the advantages of this approach for interpreting complex experimental spectra of large aromatic molecules.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
