A5072782813- Advancements in Battery Materials
- Advanced Battery Materials and Technologies
- Boron and Carbon Nanomaterials Research
- Hydrogen Storage and Materials
- MXene and MAX Phase Materials
- Superconductivity in MgB2 and Alloys
- Ammonia Synthesis and Nitrogen Reduction
- Metal-Organic Frameworks: Synthesis and Applications
- Advanced Battery Technologies Research
- X-ray Diffraction in Crystallography
- Machine Learning in Materials Science
- Electron and X-Ray Spectroscopy Techniques
- Extraction and Separation Processes
- Metal and Thin Film Mechanics
- Solid-state spectroscopy and crystallography
- Electrocatalysts for Energy Conversion
- Covalent Organic Framework Applications
- Transition Metal Oxide Nanomaterials
- Supercapacitor Materials and Fabrication
- Carbon dioxide utilization in catalysis
- Ferroelectric and Piezoelectric Materials
- Inorganic Chemistry and Materials
- Perovskite Materials and Applications
- Crystallization and Solubility Studies
- Magnesium Alloys: Properties and Applications
Lawrence Livermore National Laboratory
2018-2025
Materials Science & Engineering
2025
Hefei University of Technology
2024
Quantum Simulations (United States)
2024
Lawrence Berkeley National Laboratory
2014-2021
Peking University
2021
Berkeley College
2015-2018
Molecular Foundry
2014-2018
Foundry (United Kingdom)
2014-2018
Energy Storage Systems (United States)
2018
Comparison of intercalation Zn<sup>2+</sup> in layered V<sub>3</sub>O<sub>7</sub>·H<sub>2</sub>O non-aqueous and aqueous electrolytes reveals a much higher desolvation penalty at the interface, major factor dictating kinetics.
The molecular structure of the electrical double layer determines chemistry in all electrochemical processes. Using x-ray absorption spectroscopy (XAS), we probed water near gold electrodes and its bias dependence. Electron yield XAS detected at electrode revealed that interfacial molecules have a different from those bulk. First principles calculations ~50% lie flat on surface with saturated hydrogen bonds another substantial fraction broken do not contribute to spectrum because their...
Abstract The garnet‐type phase Li 7 La 3 Zr 2 O 12 (LLZO) attracts significant attention as an oxide solid electrolyte to enable safe and robust solid‐state batteries (SSBs) with potentially high energy density. However, while progress has been made in demonstrating compatibility metal, integrating LLZO into composite cathodes remains a challenge. current perspective focuses on the critical issues that need be addressed achieve ultimate goal of all‐solid‐state LLZO‐based battery delivers...
Abstract Hydrides based on magnesium and intermetallic compounds provide a viable solution to the challenge of energy storage from renewable sources, thanks their ability absorb desorb hydrogen in reversible way with proper tuning pressure temperature conditions. Therefore, they are expected play an important role clean transition deployment as efficient vector. This review, by experts Task 40 ‘Energy Storage Conversion Hydrogen’ Hydrogen Technology Collaboration Programme International...
In this work, we examine the Mg-ion desolvation and intercalation process at Chevrel phase Mo6S8 cathode surface from first principles. It is reported that in electrolytes based on chlorides tetrahydrofuran (THF), Mg2+ strongly coordinated by counterion Cl– can form singly charged MgCl+ Mg2Cl3+ species solution. During cell discharge, of Mg into requires breaking strong, ionic Mg–Cl bond. Our simulation results indicate stripping facilitated existence another cationic species, Mo surface....
Abstract Intense literature and research efforts have focussed on the exploration of complex hydrides for energy storage applications over past decades. A focus was dedicated to determination their thermodynamic hydrogen properties, due high gravimetric volumetric capacities, but application has been limited because harsh working conditions reversible release uptake. The present review aims at appraising recent advances different hydride systems, coming from proficient collaborative...
Atomic vacancies enhance out-of-plane Li-ion diffusion, transforming hBN into a three-dimensional conductor.
Hexagonal boron nitride (h-BN) is a promising material for range of emerging applications in electronics, quantum information technology, and energy storage. Soft X-ray absorption spectroscopy (XAS) powerful to reveal atomic details BN, especially the presence defects. However, correlating XAS spectral features with specific defect types remains elusive. In this Letter, we report B K-edge measurements sputter-deposited turbostratic h-BN films use combination first-principles spectroscopic...
ADVERTISEMENT RETURN TO ISSUEPREVCommunicationNEXTReversible Magnesium Intercalation into a Layered Oxyfluoride CathodeJared T. Incorvati†∥, Liwen F. Wan‡∥, Baris Key§∥, Dehua Zhou§, Chen Liao§∥, Lindsay Fuoco†∥, Michael Holland†, Hao Wang§∥, David Prendergast‡∥, Kenneth R. Poeppelmeier†§∥, and John Vaughey*§∥View Author Information† Department of Chemistry, Northwestern University, Evanston, Illinois 60208, United States‡ The Molecular Foundry, Lawrence Berkeley National Laboratory,...
The knowledge of Mg solvation structure in the electrolyte is requisite to understand transport behavior ions and their dissolution/deposition mechanism at electrolyte/electrode interfaces. In first established rechargeable Mg-ion battery system [D. Aurbach et al. Nature 2000, 407, 724], dichloro complex (DCC) solution family, Mg(AlCl2BuEt)2/THF, resulting from reaction Bu2Mg EtAlCl2 with a molar ratio 1:2. There disagreement literature regarding exact such solutions, i.e., whether Mg2+...
Following previous experimental work examining a layered oxyfluoride as cathode material for Mg-ion batteries [Incorvati et al., Chem. Mater. 2016, 28, 17], we study the role of fluorination on structural and electronic properties molybdenum trioxide its impact Mg intercalation diffusion using first-principles methods. Although bulk α-MoO3 is 2D compound, find that it provides 3D channels diffusion. When F atoms are incorporated into lattice, they replace O sitting at specific...
The lower limit of metal hydride nanoconfinement is demonstrated through the coordination a molecular species to binding sites inside pores metal-organic framework (MOF). Magnesium borohydride, which has high hydrogen capacity, incorporated into UiO-67bpy (Zr6O4(OH)4(bpydc)6 with bpydc2- = 2,2'-bipyridine-5,5'-dicarboxylate) by solvent impregnation. MOF retained its long-range order, and transmission electron microscopy elemental mapping confirmed retention crystal morphology revealed...
Abstract Although multiple oxide-based solid electrolyte materials with intrinsically high ionic conductivities have emerged, practical processing and synthesis routes introduce grain boundaries other interfaces that can perturb primary conduction channels. To directly probe these effects, we demonstrate an efficient general mesoscopic computational method capable of predicting effective conductivity through a complex polycrystalline microstructure without relying on simplified equivalent...
All-inorganic CsPbI3 perovskite has emerged as a promising candidate for next-generation solar cells. However, owing to the poor structural stability of black phase at room temperature, it spontaneously transforms yellow, photoinactive, nonperovskite limiting further development To better understand mechanism driving such undesirable transformation, we examine thermodynamics and kinetics associated with γ-to-δ transformation using density functional theory calculation. A solid-state nudged...
We re-examine the electronic response of Chevrel phase Mo6S8 upon Mg intercalation. The ground state is metallic and exhibits strongly localized screening Mg(2+) ions. This cloud effectively shields 2+ charge carried by ions on length scale one unit cell facilitates ion diffusion.
Diamine-appended metal-organic frameworks display great promise for carbon capture applications, due to unusual step-shaped adsorption behavior that was recently attributed a cooperative mechanism in which the adsorbed CO2 molecules insert into metal-nitrogen bonds form ordered ammonium carbamate chains [McDonald et al., Nature, 2015, 519, 303]. We present detailed study of this by situ X-ray absorption spectroscopy and density functional theory calculations. Distinct spectral changes at N O...
A general problem when designing functional nanomaterials for energy storage is the lack of control over stability and reactivity metastable phases. Using high-capacity hydrogen candidate LiAlH4 as an exemplar, we demonstrate alternative approach to thermodynamic stabilization metal hydrides by coordination nitrogen binding sites within nanopores N-doped CMK-3 carbon (NCMK-3). The resulting LiAlH4@NCMK-3 material releases H2 at temperatures low 126 °C with full decomposition below 240 °C,...
As a model system for hydrogen storage, magnesium hydride exhibits high storage density, yet its practical usage is hindered by necessarily temperatures and slow kinetics hydrogenation–dehydrogenation cycling. Decreasing particle size has been proposed to simultaneously improve the decrease sorption enthalpies. However, associated increase in surface reactivity due increased active area makes material more susceptible oxidation or other side reactions, which would hinder overall process...
Magnesium borohydride (Mg(BH4)2, abbreviated here MBH) has received tremendous attention as a promising onboard hydrogen storage medium due to its excellent gravimetric and volumetric capacities. While the polymorphs of MBH-alpha (α), beta (β), gamma (γ)-have distinct properties, their synthetic homogeneity can be difficult control, mainly structural complexity similar thermodynamic properties. Here, we describe an effective approach for obtaining pure polymorphic phases MBH nanomaterials...
Improved understanding of structural and chemical properties through local experimental probes, such as X-ray absorption near-edge structure (XANES) spectroscopy, is crucial for the design functional materials. In recent years, significant advancements have been made in development data science approaches automated interpretation XANES structure–spectrum relationships. However, existing studies primarily focused on crystalline solids small molecules, while fewer efforts devoted to disordered...
Hydrogen is a promising energy carrier, but its onboard application limited by the need for compact, low-pressure storage solutions. Solid-state complex metal hydride systems, such as MgB2/Mg(BH4)2, offer high capacities suffer from sluggish kinetics and poor reversibility. One avenue improving reactivity to introduce dopants alter electronic atomic properties, role of these chemical additives remains poorly understood, particularly hydrogenation reaction. In this work, we used density...
The elastic and dielectric properties of the four experimentally known phases KNbO3 (KNO) are investigated by first-principles methods. atomic structure is reported along with Born effective charge tensor to reveal relation between Nb–O bonds hybridization ferroelectric structural distortion. dielectric, elastic, piezoelectric each phase presented compared results in literature. computed structures found match experiment an accuracy approximately 2%. Although there have been very few...
Over one million tons of CS2 are produced annually, and emissions this volatile toxic liquid, known to generate acid rain, remain poorly controlled. As such, materials capable reversibly capturing commodity chemical in an energy-efficient manner interest. Recently, we detailed diamine-appended metal-organic frameworks selectively CO2 through a cooperative insertion mechanism that promotes efficient adsorption-desorption cycling. We therefore sought explore the ability these capture similar...