A5003146678- Advancements in Battery Materials
- Advanced Battery Materials and Technologies
- Advanced battery technologies research
- Supercapacitor Materials and Fabrication
- Electrocatalysts for Energy Conversion
- Advanced Battery Technologies Research
- Conducting polymers and applications
- Graphene research and applications
- MXene and MAX Phase Materials
- Covalent Organic Framework Applications
- Metal-Organic Frameworks: Synthesis and Applications
- Electronic and Structural Properties of Oxides
- Advanced Photocatalysis Techniques
- Transition Metal Oxide Nanomaterials
- Fuel Cells and Related Materials
- Electrochemical Analysis and Applications
- Ionic liquids properties and applications
- Layered Double Hydroxides Synthesis and Applications
- Multiferroics and related materials
- 2D Materials and Applications
- Advanced Chemical Physics Studies
- Blasting Impact and Analysis
- Zeolite Catalysis and Synthesis
- Membrane-based Ion Separation Techniques
- Masonry and Concrete Structural Analysis
California University of Pennsylvania
2020-2025
University of Pennsylvania
2020-2024
University of Wisconsin–Madison
2023-2024
Zhejiang University of Technology
2021-2023
Soochow University
2023
Second Affiliated Hospital of Soochow University
2023
University of Nebraska–Lincoln
2016-2020
Chang'an University
2019-2020
North China University of Science and Technology
2011-2020
Xiamen University
2009-2019
Waste plastics are an abundant feedstock for the production of renewable chemicals. Pyrolysis waste produces pyrolysis oils with high concentrations olefins (>50 weight %). The traditional petrochemical industry uses several energy-intensive steps to produce from fossil feedstocks such as naphtha, natural gas, and crude oil. In this work, we demonstrate that oil can be used aldehydes through hydroformylation, taking advantage olefin functionality. These then reduced mono- dialcohols,...
In this paper, a new energy decomposition analysis scheme based on the generalized Kohn-Sham (GKS) and localized molecular orbital (LMO-EDA) scheme, named GKS-EDA, is proposed. The GKS-EDA has wide range of DFT functional adaptability compared to LMO-EDA. exchange, repulsion, polarization terms are determined by orbitals; correlation term defined as difference GKS from monomers supermolecule. Using definition, avoids error LMO-EDA which comes separated treatment EX EC functionals. can...
Conductive filler-based solid polymer electrolytes are excellent candidates for the large-scale production of solid-state lithium-ion batteries. However, transport and conduction mechanisms lithium ions in such electrolyte systems remain largely unrevealed. In this work, results situ conductive atomic force microscopy demonstrate that travel mainly through Li6.4La3Zr1.4Ta0.6O12 (LLZO) filler polyethylene oxide (PEO)-based SPEs. The routes from LLZO into matrix can be greatly altered by...
The niobium oxide polymorph T-Nb2O5 has been extensively investigated in its bulk form especially for applications fast-charging batteries and electrochemical (pseudo)capacitors. Its crystal structure that two-dimensional (2D) layers with very low steric hindrance allows fast Li-ion migration. However, since discovery 1941, the growth of single-crystalline thin films electronic have not yet realized, likely due to large orthorhombic unit cell along existence many polymorphs. Here we...
NaTi2(PO4)3 as anode exhibits promising prospects in aqueous lithium ion battery due to the open frame and good stability. In this paper, N/S dual-doped carbon encapsulated nanoparticle (NTP@CNS) for has been successfully fabricated through sol-gel method followed by calcination treatment. Benefiting from unique layer doped nitrogen sulfur, NTP@CNS shows excellent electrochemical property. It delivers discharge capacity of 119.4, 101.5, 84.5 mAh g−1 at 0.5, 7.0, 15 C, separately, increasing...
Abstract The main drawbacks of today's state‐of‐the‐art lithium–air (Li–air) batteries are their low energy efficiency and limited cycle life due to the lack earth‐abundant cathode catalysts that can drive both oxygen reduction evolution reactions (ORR OER) at high rates thermodynamic potentials. Here, inexpensive trimolybdenum phosphide (Mo 3 P) nanoparticles with an exceptional activity—ORR OER current densities 7.21 6.85 mA cm −2 2.0 4.2 V versus Li/Li + , respectively—in oxygen‐saturated...
Bipolar membranes (BPMs) have recently been incorporated into energy storage devices to increase the overall battery potential and maintain a constant pH gradient by catalyzing internal H2O dissociation. In this Article, we performed mechanistic kinetic study of dissociation reaction on graphene oxide (GO) embedded in BPM using Car–Parrinello molecular dynamics (CPMD) CPMD-based metadynamics methods. The synergistic effect active sites (*OH, *C–O–C, *C═C) GO catalyst electric field (E)...
Recently, many topological materials have been discovered as promising electrocatalysts in chemical conversion processes and energy storage. However, it remains unclear how the electronic states specifically modulate catalytic reaction. Here, two-dimensional metal phthalocyanine-based covalent organic framework (MPc-COF) is studied by ab initio thermodynamic calculations to clearly reveal promotional effect on electrochemical hydrogen evolution reaction (HER) induced gapless bands (TGBs). We...
Abstract Alloying electrodes are regarded as promising anodes for lithium/sodium storage thanks to their multielectron reaction capacity, moderate voltage plateau, and high electrical conductivity. However, huge volume change upon cycling, especially sodium storage, usually causes the loss of connection between active components delaminations from traditional current collectors, thus leading rapid capacity decay. Herein, a unique 3D collector is assembled 1D nanowire arrays anchored on...
The traditional A ∗ algorithm has problems such as low search speed and huge expansion nodes, resulting in efficiency. This article proposes a circular arc distance calculation method the heuristic function, which combines Euclidean Manhattan radius, uses deviation correction, assignes dynamic weights to combined make overall function cost close reality. Furthermore, repulsive potential field turning are introduced into consider relative position of obstacles while minimizing turns path. In...
Transition metal phosphides (TMPs) have aroused widespread research interest in the past decade due to their excellent electrical and mechanical properties. Nonetheless, application micro- nanoelectromechanical systems (MEMS NEMS) has not been investigated. Here, we use density functional theory (DFT) explore potential of four transition-metal act as contact materials MEMS/NEMS switches. Specifically, first investigate thermodynamic stability Ru2P, RuP, Rh2P, TiP under an oxygen environment....
Vanadium redox flow batteries (VRFBs) represent a promising solution to grid-scale energy storage, and understanding the reactivity of electrode materials is crucial for improving power density VRFBs. However, atomistic details about interactions between vanadium ions surfaces in aqueous electrolytes are still lacking. Here, we examine basal (0001) edge (112[combining macron]0) graphite facets with water V2+/V3+ species at 300 K employing Car-Parrinello molecular dynamics (CPMD) coupled...
Redox flow batteries (RFBs) are promising electrochemical energy storage systems, for which development is impeded by a poor understanding of redox reactions occurring at electrode/electrolyte interfaces. Even the conventional all-vanadium RFB chemistry employing V2+/V3+ and VO2+/VO2+ couples, there still no consensus about reaction mechanism, electrode active sites, rate-determining step. Herein, we perform Car-Parrinello molecular dynamics-based metadynamics simulations to unravel...
Compared to the studies of new electrolyte and electrode chemistries aimed push energy power density battery systems, investigations self-discharge reactions contributing capacity fading are still very limited, especially at molecular level. Herein, we present a computational study oxidation–reduction between vanadium ions in solution leading due crossover species through membrane all-vanadium redox flow batteries (RFB). By utilizing Car–Parrinello dynamics (CPMD) based metadynamics...
Ferroelectric tunnel junctions (FTJs) have recently aroused significant interest due to the interesting physics controlling their properties and potential application in nonvolatile memory devices. In this work, we propose a new concept design high-performance FTJs based on ferroelectric/polar-oxide composite barriers. Using density functional theory calculations, model electronic transport of LaNiO3/PbTiO3/LaAlO3/LaNiO3 demonstrate that an ultrathin polar LaAlO3(001) layer strongly enhances...
Antimony (Sb) has been considered as a promising anode for sodium-ion batteries (SIBs) because of its high theoretical capacity and moderate working potential but suffers from the dramatic volume variations (∼250%), an unstable electrode/electrolyte interphase, active material exfoliation, continuously increased interphase impedance upon sodiation desodiation processes. To address these issues, we report unique three-dimensional (3D) porous self-standing foam electrode built core-shelled...
Lithium-oxygen batteries (LOBs) offer extremely high theoretical energy density and are therefore strong contenders for bringing conventional into the next generation. To avoid deactivation passivation of electrode due to gradual covering surface by discharge products, electrolytes with donor number (DN) becoming increasingly popular in LOBs. However, mechanism this electrolyte-assisted process remains unclear many aspects, including lithium superoxide (LiO2) intermediate transportation...