A5047564053- Electronic and Structural Properties of Oxides
- Advancements in Battery Materials
- Magnetic and transport properties of perovskites and related materials
- Quantum Electrodynamics and Casimir Effect
- Advanced Condensed Matter Physics
- Semiconductor materials and devices
- 2D Materials and Applications
- Advanced Battery Materials and Technologies
- Graphene research and applications
- Mechanical and Optical Resonators
- ZnO doping and properties
- MXene and MAX Phase Materials
- Advanced Battery Technologies Research
- Machine Learning in Materials Science
- Advanced battery technologies research
- Ferroelectric and Piezoelectric Materials
- Gas Sensing Nanomaterials and Sensors
- Copper-based nanomaterials and applications
- Supercapacitor Materials and Fabrication
- Multiferroics and related materials
- nanoparticles nucleation surface interactions
- Perovskite Materials and Applications
- Ga2O3 and related materials
- Thermal Radiation and Cooling Technologies
- Advanced Thermodynamics and Statistical Mechanics
University of Colorado System
2020-2024
University of Colorado Boulder
2018-2024
Nanyang Technological University
2011-2020
University of Oslo
2014-2020
657 Oslo
2014-2018
National University of Singapore
2013-2015
Technion – Israel Institute of Technology
2011
We systematically investigate a novel two-dimensional nanomaterial, phosphorene, as an anode for Na-ion batteries. Using first-principles calculations, we determine the Na adsorption energy, specific capacity and diffusion barriers on monolayer phosphorene. examine main trends in electronic structure mechanical properties function of concentration. find favorable Na-phosphorene interaction with high theoretical storage capacity. that undergoes semiconductor-metal transition at Our results...
Single- or few-layer phosphorene is a novel two-dimensional direct-bandgap nanomaterial. Based on first-principles calculations, we present systematic study the binding energy, geometry, magnetic moment and electronic structure of 20 different adatoms adsorbed phosphorene. The cover wide range valences, including s p valence metals, 3d transition noble semiconductors, hydrogen oxygen. We find that produce rich diversity structural, properties. Our work demonstrates forms strong bonds with...
Spinel LiNi 0.5 Mn 1.5 O 4 (LNMO) is the most promising cathode material for achieving high energy density lithium‐ion batteries attributed to its operating voltage (≈4.75 V). However, at such voltage, commonly used battery electrolyte suffered from severe oxidation, forming unstable solid–electrolyte interphase (SEI) layers. This would induce capacity fading, self‐discharge, as well inferior rate capabilities electrode during cycling. work first time discovers that oxidation effectively...
A direct coherent multi-ink writing 3D printing technology constructs coaxial fiber-shaped asymmetric supercapacitors.
Abstract For the purpose of efficiently utilizing renewable solar energy, it is vital importance to understand key factors that contribute performance merits for photocatalysis applications. In this work, we find anatase titania nanostructures with high efficiency in photoelectrochemical cell (PEC) do not necessarily retain same good when used direct heterogeneous reaction (DHR). Investigation carried out elucidate how electronic properties different are correlated PEC and DHR efficiencies....
Abstract Fundamental insight into the surface charging mechanism of TiO 2 (B) nanomaterials is limited due to complicated nature lithiation behavior, as well limitations available characterization tools that can directly probe process. Here, an in situ approach reported monitor dynamic valence state nanotube electrodes, which utilizes X‐ray absorption spectroscopy (XAS) identify origin and contribution storage. A real‐time correlation elucidated between rate‐dependent electrode performance...
Abstract Lithium‐ion batteries (LIBs) are primary energy storage devices to power consumer electronics and electric vehicles, but their capacity is dramatically decreased at ultrahigh charging/discharging rates. This mainly originates from a high Li‐ion/electron transport barrier within traditional electrode, resulting in reaction polarization issues. To address this limitation, functionally layer‐graded electrode was designed fabricated decrease the charge carrier electrode. As...
First-principles calculations have become a powerful tool to exclude the Edisonian approach in search of novel two-dimensional (2D) materials. However, no universal first-principles criteria examine realizability hypothetical 2D materials been established literature yet. Because this, and as are always performed an artificial simulation environment, one can unintentionally study compounds that do not exist experiments. Although investigations physics chemistry unrealizable provide some...
Ionosorbed oxygen is the key player in reactions on metal-oxide surfaces. This particularly evident for chemiresistive gas sensors, which operate by modulating conductivity of active materials through formation/removal surface O-related acceptors. Strikingly though, exact type species behind sensing response remains obscure even most common material systems. The paradigm ab initio modeling to date has been centered around charge-neutral species, ignoring fact that molecular adsorbates are...
Abstract As the practical capacity of conventional Li‐ion batteries (LIBs) approaches theoretical limit, which is determined by rocking‐chair cycling architecture, a new architecture with higher highly demanded for future development and electronic applications. Here, deep‐cycling intrinsically limit than developed, introducing follow‐up process to contribute more capacity. The makes full use movable ions in both electrolyte electrodes energy storage, rather either or electrodes. Taking LiMn...
Through CaH2 chemical reduction of a parent R3+Ni3+O3 perovskite form, superconductivity was recently achieved in Sr-doped NdNiO2 on SrTiO3 substrate. Using density functional theory (DFT) calculations, we find that stoichiometric is significantly unstable with respect to decomposition into 1/2[Nd2O3 + NiO Ni] exothermic energy +176 meV/atom, considerably higher instability than for common ternary oxides. This poses the question if nickelate compound used extensively model electronic band...
We present a comparative computational study of sodiated vs lithiated bulk Si, including the effects Li–Li and Na–Na interactions on dopant mobility. Both Na Li prefer to act as interstitial defects located at tetragonal sites Si matrix. The migration barrier between is 0.54 eV larger for than Li, which expected result in drastically lower diffusion rate. interdopant reduce by 0.16 0.28 eV, respectively, providing ab initio evidence that finite ion concentrations may improve battery charge/discharge
By means of density functional theory, we systematically investigate the insertion and diffusion Na Li in layered Si materials (polysilane H-passivated silicene), comparison with bulk Si. It is found that binding mobility can be significantly facilitated structures. In contrast to bulk, where energetically unfavorable, storage achieved polysilane silicene. The energy barrier for reduced from 1.06 eV 0.41 polysilane. improvements energetics activation are attributed large surface area...
This paper deals with a significant family of compounds predicted by simplistic electronic structure theory to be metals but are, in fact, insulators. false metallic state has been traditionally attributed the literature reflect absence proper treatment electron-electron correlation (“Mott insulators”) whereas, even mean-field like density functional describes insulating phase correctly if restrictions posed on are avoided. Such unwarranted included different forms disallowing symmetry...
Miniaturized electrochemical energy storage devices (MEESDs) are widely utilized in microelectronic because of their lightweight, controllable size and shape, excellent performance flexibility, high durability. Current strategies, such as electrodeposition, electrospinning, chemical-vapor-deposition methods, for fabricating MEESDs still encounter the persistent limitations on low fabrication efficiency, tedious preparation procedure, non-scalability. To address this challenge, new emerging...