Electronic Structure of Anode Material Li2TiSiO5 and Its Structural Evolution during Lithiation

2021 ◽  
Vol 125 (7) ◽  
pp. 3733-3744
Author(s):  
Yifan Wu ◽  
Zhenming Xu ◽  
Yao Liu ◽  
Junchao Chen ◽  
Luming Peng ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Anode Material ◽  
Structural Evolution

MnB2 nanosheet and nanotube: stability, electronic structures, novel functionalization and application for Li-ion batteries

Nanoscale ◽  
2019 ◽  
Vol 11 (16) ◽  
pp. 7857-7865 ◽  
Author(s):  
Bingwen Zhang ◽  
Lele Fan ◽  
Jingsan Hu ◽  
Jianfei Gu ◽  
Baolin Wang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Anode Material ◽  
Electronic Structures ◽  
Two Dimensional ◽  
Li Ion Batteries ◽  
Li Ion Battery ◽  
Li Ion

The two dimensional MnB2 nanosheet exhibits favorable intrinsic and functionalized electronic structure and the nanotube exhibits promising property as anode material for Li-ion battery.

Structural evolution, electronic and magnetic manners of small rhodium Rhn+/− (n = 2–8) clusters: a detailed density functional theory study

RSC Advances ◽  
2016 ◽  
Vol 6 (9) ◽  
pp. 6946-6959 ◽  
Author(s):  
Abhijit Dutta ◽  
Paritosh Mondal
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Electronic Structure ◽  
Density Functional ◽  
Structural Evolution ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Magic Cluster

We have evaluated the stable electronic structure and magnetic properties of all neutral and ionic Rhn (n = 2–8) clusters using density functional theory. This study reveals that Rh4 is the magic cluster based on the calculated reactivity parameters.

Structural evolution, mechanical properties, and electronic structure of Al–Mg–Si compounds from first principles

2015 ◽  
Vol 50 (19) ◽  
pp. 6498-6509 ◽  
Author(s):  
Bo Zhang ◽  
Lailei Wu ◽  
Biao Wan ◽  
Jingwu Zhang ◽  
Zhihong Li ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Structural Evolution

Microstructure and reactivity of small metal particles: The role of Ce additives

1992 ◽  
Vol 50 (1) ◽  
pp. 318-319
Author(s):  
L.D. Schmidt ◽  
K. R. Krause ◽  
J. M. Schwartz ◽  
X. Chu
Keyword(s):  
Atmospheric Pressure ◽  
Noble Metals ◽  
Mixed Oxides ◽  
Catalytic Properties ◽  
Chemical Shifts ◽  
Catalytic Converter ◽  
Structural Evolution ◽  
Single Particles ◽  
Small Metal Particles

The evolution of microstructures of 10- to 100-Å diameter particles of Rh and Pt on SiO2 and Al2O3 following treatment in reducing, oxidizing, and reacting conditions have been characterized by TEM. We are able to transfer particles repeatedly between microscope and a reactor furnace so that the structural evolution of single particles can be examined following treatments in gases at atmospheric pressure. We are especially interested in the role of Ce additives on noble metals such as Pt and Rh. These systems are crucial in the automotive catalytic converter, and rare earths can significantly modify catalytic properties in many reactions. In particular, we are concerned with the oxidation state of Ce and its role in formation of mixed oxides with metals or with the support. For this we employ EELS in TEM, a technique uniquely suited to detect chemical shifts with ∼30Å resolution.

EELS Measurement of the Local Electronic Structure of Copper Atoms Segregated to Aluminum Grain Boundaries

1996 ◽  
Vol 54 ◽  
pp. 342-343
Author(s):  
S.J. Splinter ◽  
J. Bruley ◽  
P.E. Batson ◽  
D.A. Smith ◽  
R. Rosenberg
Keyword(s):  
Electronic Structure ◽  
Grain Boundaries ◽  
Boundary Segregation ◽  
Thin Layers ◽  
Nominal Composition ◽  
Spatially Resolved ◽  
Service Lifetime ◽  
Heat Treated ◽  
Probe Size ◽  
Local Electronic Structure

It has long been known that the addition of Cu to Al interconnects improves the resistance to electromigration failure. It is generally accepted that this improvement is the result of Cu segregation to Al grain boundaries. The exact mechanism by which segregated Cu increases service lifetime is not understood, although it has been suggested that the formation of thin layers of θ-CuA12 (or some metastable substoichiometric precursor, θ’ or θ”) at the boundaries may be necessary. This paper reports measurements of the local electronic structure of Cu atoms segregated to Al grain boundaries using spatially resolved EELS in a UHV STEM. It is shown that segregated Cu exists in a chemical environment similar to that of Cu atoms in bulk θ-phase precipitates.Films of 100 nm thickness and nominal composition Al-2.5wt%Cu were deposited by sputtering from alloy targets onto NaCl substrates. The samples were solution heat treated at 748K for 30 min and aged at 523K for 4 h to promote equilibrium grain boundary segregation. EELS measurements were made using a Gatan 666 PEELS spectrometer interfaced to a VG HB501 STEM operating at 100 keV. The probe size was estimated to be 1 nm FWHM. Grain boundaries with the narrowest projected width were chosen for analysis. EDX measurements of Cu segregation were made using a VG HB603 STEM.

Electronic structure studies of conducting polymers by electron energy-loss spectroscopy

1996 ◽  
Vol 54 ◽  
pp. 160-161
Author(s):  
J. Fink
Keyword(s):  
Electronic Structure ◽  
Conducting Polymers ◽  
Conjugated Polymers ◽  
Electron Acceptors ◽  
Electron Donors ◽  
Light Emitting ◽  
One Dimensional ◽  
New Class ◽  
Electrical Conductivities ◽  
Electron Energy Loss

Conducting polymers comprises a new class of materials achieving electrical conductivities which rival those of the best metals. The parent compounds (conjugated polymers) are quasi-one-dimensional semiconductors. These polymers can be doped by electron acceptors or electron donors. The prototype of these materials is polyacetylene (PA). There are various other conjugated polymers such as polyparaphenylene, polyphenylenevinylene, polypoyrrole or polythiophene. The doped systems, i.e. the conducting polymers, have intersting potential technological applications such as replacement of conventional metals in electronic shielding and antistatic equipment, rechargable batteries, and flexible light emitting diodes.Although these systems have been investigated almost 20 years, the electronic structure of the doped metallic systems is not clear and even the reason for the gap in undoped semiconducting systems is under discussion.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

A novel ligand with –NH2 and –COOH-decorated Co/Fe-based oxide for an efficient overall water splitting: dual modulation roles of active sites and local electronic structure

2020 ◽  
Vol 10 (18) ◽  
pp. 6266-6273
Author(s):  
Yalan Zhang ◽  
Zebin Yu ◽  
Ronghua Jiang ◽  
Jung Huang ◽  
Yanping Hou ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Water Splitting ◽  
Energy Demand ◽  
Active Sites ◽  
Electrode Materials ◽  
Global Energy ◽  
Overall Water Splitting ◽  
Local Electronic Structure ◽  
Electrochemical Water Splitting

Excellent electrochemical water splitting with remarkable durability can provide a solution to satisfy the increasing global energy demand in which the electrode materials play an important role.

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