Regulating the Spin State Configuration in Bimetallic Phosphorus Trisulfides for Promoting Sulfur Redox Kinetics.

Lithium-sulfur (Li-S) batteries suffer from sluggish kinetics due to the poor conductivity of sulfur cathodes and polysulfide shutting. Current studies on sulfur redox catalysis mainly focus on the adsorption and catalytic conversion of lithium polysulfides but ignore the modulation of the electronic structure of the catalysts which involves spin-related charge transfer and orbital interactions. In this work, bimetallic phosphorus trisulfides embedded in Prussian blue analogue-derived nitrogen-doped hollow carbon nanocubes (FeCoPS/NCs) were elaborately synthesized as a host to reveal the relationship between the catalytic activity and the spin state configuration for Li-S batteries.

Motif-Based Exploration of Halide Classes of LiM1M2X Conductors Using the DFT Method: Toward High Li-Ion Conductivity and Improved Stability.

The development of all-solid-state lithium-ion batteries (ASSLIBs) is highly dependent on solid-state electrolyte (SSEs) performance. However, current SSEs cannot satisfactorily meet the requirements for high interfacial stability and Li-ion conductivity, especially under high-voltage cycling conditions. To overcome the intractable problems, we theoretically develop the chemistry of structural units to build a series of MX-unit mixed framework LiM1M2X (total 184 halides) for use as SSEs and recommend six halide candidates that combine the (electro)chemical stability with a low Li-ion migration barrier.

LiMgPO -Coating-Induced Phosphate Shell and Bulk Mg-Doping Enables Stable Ultra-High-Voltage Cycling of LiCoO Cathode.

Stable cycling of LiCoO (LCO) cathode at high voltage is extremely challenging due to the notable structural instability in deeply delithiated states. Here, using the sol-gel coating method, LCO materials (LMP-LCO) are obtained with bulk Mg-doping and surface LiMgPO /Li PO (LMP/LPO) coating. The experimental results suggest that the simultaneous modification in the bulk and at the surface is demonstrated to be highly effective in improving the high-voltage performance of LCO.

Layered Li-Co-B as a Low-Potential Anode for Lithium-Ion Batteries.

An anode material is one of the key factors affecting the capacity, cycle, and rate (fast charge) performance of lithium-ion batteries. Using the adaptive genetic algorithm, we found a new ground-state LiCoB and two metastable states LiCoB and LiCoB in the Li-Co-B system. The LiCoB phase is a lithium-rich layered structure, and it has an equivalent lithium-ion migration barrier (0.

Targeting Hippo pathway: A novel strategy for Helicobacter pylori-induced gastric cancer treatment.

The Hippo pathway plays an important role in cell proliferation, apoptosis, and differentiation; it is a crucial regulatory pathway in organ development and tumor growth. Infection with Helicobacter pylori (H. pylori) increases the risk of developing gastric cancer.

Insights Into the Interfacial Degradation of High-Voltage All-Solid-State Lithium Batteries.

Poly(ethylene oxide) (PEO)-based solid polymer electrolyte (SPE) is considered as a promising solid-state electrolyte for all-solid-state lithium batteries (ASSLBs). Nevertheless, the poor interfacial stability with high-voltage cathode materials (e.g.

Structural Engineering of Cobalt-Free Perovskite Enables Efficient and Durable Oxygen Reduction in Solid Oxide Fuel Cells.

Developing low-cost, efficient, and durable cobalt-free perovskite oxides for oxygen reduction reaction at intermediate-to-low temperatures is crucial to enhance the viability of solid oxide fuel cells (SOFCs), a promising ingredient for establishing a more sustainable future. Herein, a highly active and robust cobalt-free perovskite Ba Sr Fe P O (BSFP) oxygen electrode via a facile co-doping strategy for intermediate-to-low temperature SOFCs (ILT-SOFCs) is reported by a combined experimental and theoretical approach. Attributed to stable and oxygen defect-rich structure, and remarkable intrinsic oxygen transport kinetics, the BSFP cathode shows exceptional catalytic performance, including record-level power output among iron-based perovskite cathodes (1464 mW cm at 600 °C), low area-specific resistance (≈0.

Polyiodide Confinement by Starch Enables Shuttle-Free Zn-Iodine Batteries.

Aqueous Zn-iodine (Zn-I ) batteries have been regarded as a promising energy-storage system owing to their high energy/power density, safety, and cost-effectiveness. However, the polyiodide shuttling results in serious active mass loss and Zn corrosion, which limits the cycling life of Zn-I batteries. Inspired by the chromogenic reaction between starch and iodine, a structure confinement strategy is proposed to suppress polyiodide shuttling in Zn-I batteries by hiring starch, due to its unique double-helix structure.

Thiotetrelates LiZnXS (X = Si, Ge, and Sn) As Potential Li-Ion Solid-State Electrolytes.

A novel inorganic solid-state electrolyte (ISSE) with high ionic conductivity is a crucial part of all-solid-state lithium-ion (Li-ion) batteries (ASSLBs). Herein, we first report on LiZnXS (LZXS, X = Si, Ge, and Sn) semiconductor-based ISSEs, crystallizing in the corner-sharing tetrahedron orthorhombic space group, to provide valuable insights into the structure, defect chemistry, phase stability, electrochemical stability, HO/CO chemical stability, and Li-ion conduction mechanisms. A key feature for the Li-ion transport and low migration barrier is the interconnected and corner-shared [LiS] units along the -axis, which allows Li-ion transport via empty or occupied tetrahedron sites.

Potential Solid-State Electrolytes with Good Balance between Ionic Conductivity and Electrochemical Stability: LiMM'O (M = Al and Ga and M' = Si and Ge).

Exploring new solid-state electrolyte (SSE) materials with good electrochemical stability and high Li-ion conductivity for all-solid-state Li-ion batteries is vital for the development of technologies. Herein, we employ two lithium aluminates, α- and β-LiAlO (α- and β-LAO), as the model framework, which have an orthorhombic crystal structure and isolated AlO tetrahedron units connected in lithium atoms, exhibiting large band gaps, low migration barriers (0.30-0.

Cyclized Polyacrylonitrile as a Promising Support for Single Atom Metal Catalyst with Synergistic Active Site.

Metal single atom catalysts (SAC) have been successfully used in heterogeneous catalysis but developing a scalable and economic support for SAC is still a great challenge. Here, cyclized polyacrylonitrile (CPAN) is proposed as a promising support for single atom metal catalysts. CPAN can be easily prepared from cheap industrial product polyacrylonitrile (PAN), which has excellent processability.

Co N-Decorated 3D Wood-Derived Carbon Host Enables Enhanced Cathodic Electrocatalysis and Homogeneous Lithium Deposition for Lithium-Sulfur Full Cells.

The sluggish kinetics of sulfur conversion in the cathode and the nonuniform deposition of lithium metal at the anode result in severe capacity decay and poor cycle life for lithium-sulfur (Li-S) batteries. Resolving these deficiencies is the most direct route toward achieving practical cells of this chemistry. Herein, a vertically aligned wood-derived carbon plate decorated with Co N nanoparticles host (Co N/WCP) is proposed that can serve as a host for both the sulfur cathode and the metallic lithium anode.

Aqueous Supramolecular Binder for a Lithium-Sulfur Battery with Flame-Retardant Property.

A lithium-sulfur (Li-S) battery based on multielectron chemical reactions is considered as a next-generation energy-storage device because of its ultrahigh energy density. However, practical application of a Li-S battery is limited by the large volume changes, insufficient ion conductivity, and undesired shuttle effect of its sulfur cathode. To address these issues, an aqueous supramolecular binder with multifunctions is developed by cross-linking sericin protein (SP) and phytic acid (PA).

Tuning Site Energy by XO Units in LiX(PO) Enables High Li Ion Conductivity and Improved Stability.

Solid-state electrolytes (SSEs) with high ion conductivity are necessary for all-solid-sate lithium ion batteries. Here, a less studied NASICON-type LiZr(PO) (LZP) is screened out from seven LXP compounds (LiX(PO), X = Si, Ge, Sn, Ti, Zr, Hf, and Mo), which combines the electrochemical stability with high Li conductivity. The bond valence site energy (BVSE), climbing image nudged elastic band (Cl-NEB) method, and electrochemical phase diagram prove LZP has a lower Li migration barrier and the largest electrochemical stability window.

Water-Soluble Trifunctional Binder for Sulfur Cathodes for Lithium-Sulfur Battery.

Conventional polymer binder in a lithium-sulfur (Li-S) battery, poly(vinylidene fluoride) (PVDF), suffers from insufficient ion conductivity, poor polysulfide-trapping ability, weak mechanical property, and requirement of organic solvents, which significantly encumber the industrial application of Li-S battery. Herein, a water-soluble binder with trifunctions, covalently cross-linked quaternary ammonium cationic starch (c-QACS), is developed to confront these issues. Similar to the poly(ethylene oxide) solid electrolytes, the c-QACS binder remarkably improves Li ion transfer capacity.

Li-Ion Cooperative Migration and Oxy-Sulfide Synergistic Effect in Li P Ge S O Solid-State-Electrolyte Enables Extraordinary Conductivity and High Stability.

Critical to the development of all-solid-state lithium-ion batteries technology are novel solid-state electrolytes with high ionic conductivity and robust stability under inorganic solid-electrolyte operating conditions. Herein, by using density functional theory and molecular dynamics, a mixed oxygen-sulfur-based Li-superionic conductor is screened out from the local chemical structure of β-Li PS to discover novel Li P Ge S O (LPGSO) with high ionic conductivity and high stability under thermal, moist, and electrochemical conditions, which causes oxygenation at specific sites to improve the stability and selective sulfuration to provide an O-S mixed path by Li-S/O structure units with coordination number between 3 and 4 for fast Li-cooperative conduction. Furthermore, LPGSO exhibits a quasi-isotropic 3D Li-ion cooperative diffusion with a lesser migration barrier (≈0.

Achieving Both High Ionic Conductivity and High Interfacial Stability with the LiCBO Solid-State Electrolyte: Design from Theoretical Calculations.

A crystalline solid electrolyte interphase LiCO material with a large band gap shows promise toward next-generation all-solid-state lithium batteries (ASSLBs). However, the inferior ionic diffusivity restricts such structures to a real battery setup. Herein, based on density functional theory calculation and Python materials genomics, we theoretically develop the chemistry and local structural motifs to build a mixed boron-carbon framework LiCBO (LCBO).

Integrating Conductivity, Immobility, and Catalytic Ability into High-N Carbon/Graphene Sheets as an Effective Sulfur Host.

Lithium-sulfur (Li-S) batteries are considered to be one of the most promising candidate systems for next-generation electrochemical energy storage. The major challenge of this system is the polysulfide shuttle, which results in poor cycling efficiency. In this work, a highly N-doped carbon/graphene (NC/G) sheet is designed as a sulfur host, which combines the merits of abundant N active sites and high electrical conductivity to achieve in situ anchoring-conversion of lithium polysulfides (LiPSs).

Rational design of a mesoporous silica-based cathode for efficient trapping of polysulfides in Li-S batteries.

Lithium-sulfur batteries are one of the most promising candidates for next-generation energy storage systems. The major challenge hindering their commercialization is the polysulfide shuttle effect, which causes a series of problems including the loss of active materials, corrosion of the lithium anode, low coulombic efficiency, and poor cycling performance. In this work, we develop a mesoporous silica-based cathode for efficient trapping of lithium polysulfides (LiPSs).

LiAlO as a potential coating material in lithium-ion batteries: a first principles study.

Coating materials in lithium-ion batteries (LIBs) have attracted extensive attention due to their ability to retard the decay of electrochemical performance in long-term cycling. Most of these coating materials, however, exhibit inferior ionic diffusivity. Herein, we report a novel coating material, LiAlO, which possesses a spinel-type structure.

Lithium ion diffusion mechanism in covalent organic framework based solid state electrolyte.

Solid state electrolytes (SSEs) based on two dimensional covalent organic frameworks (2D-COFs) with Li salts and solvents impregnated in their large pores have emerged as novel candidate materials for solid state lithium batteries. Here, using ab initio molecular dynamics simulation, we track the atomic-scale structural evolution during Li+ ion diffusion in a 2D-COF SSE composed of COF-5, LiClO4 and tetrahydrofuran (THF). Our simulation results show the transient dynamics of the Li+ diffusion events, the free rotation of ClO4- ions and the essential role of THFs in partitioning between the ions and the solid framework.

Excess Li-Ion Storage on Reconstructed Surfaces of Nanocrystals To Boost Battery Performance.

Because of their enhanced kinetic properties, nanocrystallites have received much attention as potential electrode materials for energy storage. However, because of the large specific surface areas of nanocrystallites, they usually suffer from decreased energy density, cycling stability, and effective electrode capacity. In this work, we report a size-dependent excess capacity beyond theoretical value (170 mA h g) by introducing extra lithium storage at the reconstructed surface in nanosized LiFePO (LFP) cathode materials (186 and 207 mA h g in samples with mean particle sizes of 83 and 42 nm, respectively).

Mechanistic studies of mercury adsorption and oxidation by oxygen over spinel-type MnFeO.

MnFeO has been regarded as a very promising sorbent for mercury emission control in coal-fired power plants because of its high adsorption capacity, magnetic, recyclable and regenerable properties. First-principle calculations based on density functional theory (DFT) were used to elucidate the mercury adsorption and oxidation mechanisms on MnFeO surface. DFT calculations show that Mn-terminated MnFeO (1 0 0) surface is much more stable than Fe-terminated surface.

Mechanism of Heterogeneous Mercury Oxidation by HBr over V2O5/TiO2 Catalyst.

Catalytic oxidation of elemental mercury (Hg(0)) through a selective catalytic reduction (SCR) system is a promising method to reduce mercury emissions from coal-burning power plants. The density functional theory (DFT) and periodic slab models were used to study the reaction mechanism of Hg(0) oxidation by HBr on V2O5/TiO2 SCR catalyst surface. The interaction mechanisms of Hg(0), HBr, HgBr, and HgBr2 on V2O5/TiO2(001) were investigated.