Anode Material For Battery Application Research Articles

First-Principles Insights into Lithium-Rich Ternary Phosphide Superionic Conductors: Solid Electrolytes or Active Electrodes.

Lithium-rich ternary phosphides are recently found to possess high ionic conductivity and are proposed as promising solid electrolytes (SEs) for solid-state batteries. While lithium ions can facilely transport within these materials, their electrochemical and interfacial stability in complex battery setups remain largely uncharacterized. We study the phase stability and electrochemical stability of phosphide-type SEs via first-principles calculations and thermodynamic analysis. Our results indicate that these SEs have intrinsic electrochemical stability windows narrower than 0.5 V. The SEs exhibit low anodic limits of about 1 V vs Li/Li+ due to the oxidation of the electrolytes to form various P binary compounds, indicating the poor electrochemical stability in contact with the cathode. In particular, we find that the thermodynamic driving force of such electrochemical decomposition is critically dependent on the new phases formed at the interfaces. Therefore, these phosphides might not be suitable as electrolytes. Despite the electrochemical instability, further calculations of Li diffusion kinetics show that the Li conduction is highly efficient through face-sharing octahedral and tetrahedral sites with low energy barriers, in spite of the possible variation of the local environments. In addition, an analysis of the terminal decomposition products shows impressive Li storage capacity as high as 2547 mAh·g-1 based on the conversion mechanism, indicating they are capable as high-rate and energy-dense anode materials for battery applications.

Realization of High Capacity and Cycling Stability in Pb-Free A2 CuBr4 (A=CH3 NH3 /Cs, 2 D/3 D) Perovskite-Based Li-Ion Battery Anodes.

Lead-free hybrid and inorganic perovskites (A2 CuBr4 ; A=CH3 NH3 or Cs, 2 D or3 D) are synthesized by a room-temperature solid-state reaction route and examined as anode materials in Li-ion batteries. A remarkably high reversible capacity of 630 mAh g-1 is realized in the 2 D hybrid perovskite at 100 mA g-1 at the end of 140 cycles. A full cell with this anode is also tested and shows impressive cycling stability. A good reversible capacity of 420 mAh g-1 with excellent stability tested up to 1400 cycles is also obtained for the 3 D perovskites. Pb-free hybrid/inorganic halide perovskites can thus be used as viable anode materials for battery applications.

Two-dimensional layered compound based anode materials for lithium-ion batteries and sodium-ion batteries

Rechargeable batteries, such as lithium-ion and sodium-ion batteries, have been considered as promising energy conversion and storage devices with applications ranging from small portable electronics, medium-sized power sources for electromobility, to large-scale grid energy storage systems. Wide implementations of these rechargeable batteries require the development of electrode materials that can provide higher storage capacities than current commercial battery systems. Within this greater context, this review will present recent progresses in the development of the 2D material as anode materials for battery applications represented by studies conducted on graphene, molybdenum disulfide, and MXenes. This review will also discuss remaining challenges and future perspectives of 2D materials in regards to a full utilization of their unique properties and interactions with other battery components.

Porous graphene for high capacity lithium ion battery anode material

Based on density functional theory calculations, we studied the Li dispersed on porous graphene (PG) for its application as Li ion battery anode material. The hybridization of Li atoms and the carbon atoms enhanced the interaction between Li atoms and the PG. With holes of specific size, the PG can provide excellent mobility with moderate barriers of 0.37–0.39eV. The highest Li storage composite can be LiC0.75H0.38 which corresponds to a specific capacity of 2857.7mAh/g. Both specific capacity and binding energy are significantly larger than the corresponding value of graphite, this makes PG a promising candidate for the anode material in battery applications. The interactions between the Li atoms and PG can be easily tuned by an applied strain. Under biaxial strain of 16%, the binding energy of Li to PG is increased by 17% compared to its unstrained state.

Fabrication of Carbon Nanomaterial Using Arc-Discharge in Liquid Method for Battery Application

This work aims to fabricate carbon-based nanomaterial using arc-discharge in liquid which is much simple and cheap compared to other techniques i.e., CVD, laser vaporization, etc. The experiment were performed using intermediate DC power supply (1300 W) to produce arc, and commercial graphite pencils (with 5 mm diameter) as negative and positive electrodes. Deionized water was used as heat absorber. The result shows that arc discharge in deionized water could effectively produce carbon nanomaterial (i.e., graphene and CNT). In adddition, finite element method-based simulation of different intercalating process of Li-ion to different shape of anode i.e., bulk and phorous anode materials for battery application is also presented in order to provide support for design of Li-ion battery based on carbon nanomaterial.

Transition metal oxide-carbon composites as conversion anodes for sodium-ion battery

Herein, we characterize various metal oxide-carbon composites, i.e. CuO-MCMB (mesocarbon microbeads), Fe2O3–MCMB and NiO-MCMB, as anode materials for application in sodium-ion battery. The electrodes, supposed to react through a conversion mechanism, are studied in terms of structure, morphology and electrochemical behavior in sodium cell. The results demonstrate a specific capacity of the order of 100 mAh g−1 for Fe2O3–MCMB and NiO-MCMB, and of about 300 mAh g−1 for CuO-MCMB. The remarkable performance of the latter suggests the copper oxide-based electrode as the preferred anode material for battery application. Indeed, further study aimed to clarify the Na/CuO-MCMB reaction mechanism is performed by ex-situ X-ray diffraction on electrode material cast onto aluminum support. The study suggests a partial conversion reaction for CuO-based anode that is considered suitable candidate in replacement of sodium metal, in efficient and safe Na-ion battery.

High Mobility and High Storage Capacity of Lithium in sp–sp2 Hybridized Carbon Network: The Case of Graphyne

We have carried out first-principles calculations to explore the energetics and dynamics of Li in graphyne, a novel carbon allotrope consisting of sp–sp2 hybridized carbon atoms, relevant for anode lithium intercalation in rechargeable Li-ion batteries. In contrast to graphite where Li diffusion is confined in the interlayer space (in-plane diffusion), the unique atomic arrangement and electronic structures enable both in-plane and out-plane diffusion of Li ions in graphyne with moderate barriers, 0.53–0.57 eV. The highest Li intercalation density in graphyne can be LiC4, exceeding the up limit of LiC6 in the commonly used graphite. The high lithium mobility and high storage capacity make graphyne a promising candidate for the anode material in battery applications.

Ab initio density functional theory investigation of Li-intercalated zinc oxide nanotube bundles

We have investigated the energetic, and geometric and electronic structure of Li-intercalated (5,5) zinc oxide nanotube (ZnONT) bundles via density functional theory as implemented in the code WIEN2k. Our results showed that the most prominent effect of Li intercalation on the electronic band structure is a shift of the Fermi energy which occurs as a result of charge transfer from lithium to the ZnONTs. All the Li-intercalated (5,5) ZnONT bundles are predicted to be metallic representing a substantial change in electronic properties relative to the undoped bundle, which is a wide band gap semiconductor. Both inside of the nanotube and the interstitial spaces are susceptible for intercalation. The present calculations suggest that the single-walled zinc oxide nanotube (SwZnONT) bundle is a promising candidate for the anode material in battery applications.

Ab initio density functional theory investigation of Li-intercalated silicon carbide nanotube bundles

We present the results of ab initio density functional theory calculations on the energetic, and geometric and electronic structure of Li-intercalated ( 6 , 6 ) silicon carbide nanotube (SiCNT) bundles. Our results show that intercalation of lithium leads to the significant changes in the geometrical structure. The most prominent effect of Li intercalation on the electronic band structure is a shift of the Fermi energy which occurs as a result of charge transfer from lithium to the SiCNTs. All the Li-intercalated ( 6 , 6 ) SiCNT bundles are predicted to be metallic representing a substantial change in electronic properties relative to the undoped bundle, which is a wide band gap semiconductor. Both inside of the nanotube and the interstitial space are susceptible for intercalation. The present calculations suggest that the SiCNT bundle is a promising candidate for the anode material in battery applications.

Intermetallic lithium compounds with two‐ and three‐dimensional polyanions—synthesis, structure, and lithium mobility

AbstractIntermetallic lithium compounds are potential candidates as anode materials for battery applications. We report on the synthesis, crystal structures, and chemical bonding of lithium–transition metal–stannides and indides. These structures are composed of two‐ or three‐dimensionally infinite polyanions formed by the transition metal and tin (indium) atoms. Besides the crystal chemistry we report on magnetic properties, 7Li solid state NMR, and 119Sn Mössbauer spectroscopy data in order to elucidate structure‐property relations for this family of intermetallics. © 2002 Wiley Periodicals, Inc. Heteroatom Chem 13:506–513, 2002; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/hc.10095

Synthesis and characterization of nanocrystalline SnO 2 and fabrication of lithium cell using nano-SnO 2

Nanocrystalline tin oxide (SnO 2) materials are synthesized by a chemical precipitation method. The nanoparticles are of 5–20 nm in size, as calculated by using Scherrer’s formula, and as observed by transmission electron microscopy (TEM). The electrical properties of the consolidated nano-structured SnO 2 are studied using an impedance spectroscopic technique. The SnO 2 particles are characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), TEM and impedance spectroscopy. Electrochemical tests are performed using nanocrystalline SnO 2 as the negative electrode for a lithium cell. The results show that nanocrystalline SnO 2 materials can be used as an anode material for battery application.

First-principles study of Li-intercalated carbon nanotube ropes

We studied Li-intercalated carbon nanotube ropes by first-principles methods. Results show charge transfer between Li and C and small structural deformation due to intercalation. Both the interior of the nanotube and the interstitial space are susceptible for intercalation. The Li intercalation potential of a single-walled nanotube rope is comparable to that of graphite and almost independent of the Li density up to around LiC2, as observed in recent experiments. This density is significantly higher than that of Li-intercalated graphite, making the nanorope a promising candidate for the anode material in battery applications.