High valence transition metal-doped olivine cathodes for superior energy and fast cycling lithium batteries

2020 ◽  
Vol 8 (48) ◽  
pp. 25727-25738
Author(s):  
Gioele Pagot ◽  
Marco Bandiera ◽  
Keti Vezzù ◽  
Andrea Migliori ◽  
Renzo Bertoncello ◽  
...  
Keyword(s):  
Transition Metal ◽  
Transition Metals ◽  
Lithium Batteries ◽  
Specific Capacity ◽  
Rate Capability ◽  
Valence Transition ◽  
Cathodic Materials ◽  
Metal Doped ◽  
Olivine Structure

High-valence transition metals are inserted into the olivine structure, thus enhancing the specific capacity and rate capability of cathodic materials.

Design guidelines for transition metals as interstitial emitters in silicon nanocrystals to tune photoluminescence properties: zinc as biocompatible example

Nanoscale ◽  
2020 ◽  
Vol 12 (37) ◽  
pp. 19340-19349
Author(s):  
Dirk König ◽  
Richard D. Tilley ◽  
Sean C. Smith
Keyword(s):  
Medical Imaging ◽  
Transition Metal ◽  
Transition Metals ◽  
Silicon Nanocrystals ◽  
Design Guidelines ◽  
Photoluminescence Properties ◽  
Design Rules ◽  
Doped Silicon ◽  
Metal Doped ◽  
Microwave Excitation

General photoluminescence design rules for interstitial transition-metal-doped silicon nanocrystals are derived; Zn shows excellent properties for medical imaging and plasmonic microwave excitation to exactly eliminate marked cells.

Photocatalytic Activities of Transition Metal-Doped TiO2 Nano-Powders by Sonochemical Method and their Physicochemical Properties

2011 ◽  
Vol 695 ◽  
pp. 129-132 ◽  
Author(s):  
Ah Young Choi ◽  
Yamaguchi Tokutaro ◽  
Sung Hun Cho ◽  
Chul Hee Han
Keyword(s):  
Transition Metal ◽  
Transition Metals ◽  
Physicochemical Properties ◽  
Photocatalytic Oxidation ◽  
Cell Model ◽  
Sonochemical Method ◽  
Photocatalytic Activities ◽  
Metal Doped ◽  
Binding Energy Calculations

With respect to metal doping into TiO2, the doping limits for V, Cr, Zr, Nb, Mo, and W are predicted to be higher than other transition metals according to the binding energy calculations in a unit cell model of anatase TiO2, which suggests that Cr and W can be doped into anatase structure more easily than Ag or Pt, for example. Our investigation has twofold research objectives. One is to prepare metal-doped TiO2 nano-powders from these transition metals, and the other is to test photocatalytic activity of each resulting powder. For the former, sonochemical process has been used to produce Cr-doped, W-doped, Ag-doped, and Pt-doped TiO2 nanoparticles. For the latter, we have performed photocatalytic oxidation of methylene blue. The combined results of the morphology and photocatalytic activites have enabled characterization of the physicochemical properties of these transition metal-doped nanoparticles.

FIRST PRINCIPLES STUDY OF EFFECT OF 3d TRANSITION METAL-DOPED ZINC OXIDE ON GAS SENSITIVITY

2007 ◽  
Vol 21 (24) ◽  
pp. 1585-1592
Author(s):  
ZHIYONG QIU ◽  
RI-ICHI MURAKAMI
Keyword(s):  
Zinc Oxide ◽  
Transition Metal ◽  
Transition Metals ◽  
Density Functional ◽  
Variation Method ◽  
Gas Sensitivity ◽  
Discrete Variation ◽  
Functional Theory ◽  
Doped Zno ◽  
Metal Doped

Two series models were developed in order to investigate the gas sensitivity of 3d transition metal-doped zinc oxide (ZnO) materials. Software based on a discrete variation method (DVM) within the framework of density functional theory was used to calculate the electronic structures of the models. It was possible to determine gas sensitivity using the calculated results, from which a relationship between electronic properties and gas sensitivity was formed. The results showed that doping the transition metals greatly affected the gas sensitivity of ZnO -based materials. The main effect was attributed to the change in carrier concentration. On the contrary, the doping of transition metals had a negligible effect on the mobility of ZnO -based materials. Titanium or iron doped- ZnO is thus expected to have the best gas sensitivity of all of the 3d transition metal-doped ZnO materials.

Identification of electronic descriptor for catalytic activity of transition-metal and non-metal doped MoS2

2021 ◽  
Author(s):  
Zijuan Xie ◽  
Xiang Huang ◽  
Zhe Zhang ◽  
Hu Xu
Keyword(s):  
Catalytic Activity ◽  
Transition Metal ◽  
Transition Metals ◽  
Transition Metal Compounds ◽  
Band Theory ◽  
Metal Compounds ◽  
Reactivity Descriptors ◽  
Metal Doped

While the d-band theory offers successful electronic descriptors for catalytic activity of transition metals, transition metal compounds still need substantial theoretical input for the identification of reactivity descriptors for fast...

scholarly journals High valence transition metal doped strontium ferrites for electrode materials in symmetrical SOFCs

2014 ◽  
Vol 249 ◽  
pp. 405-413 ◽  
Author(s):  
A.J. Fernández-Ropero ◽  
J.M. Porras-Vázquez ◽  
A. Cabeza ◽  
P.R. Slater ◽  
D. Marrero-López ◽  
...  
Keyword(s):  
Transition Metal ◽  
Electrode Materials ◽  
Valence Transition ◽  
Metal Doped ◽  
Strontium Ferrites

scholarly journals Theoretical Description of the Physical/chemical Contributions Determining the Stability of Transition-Metal Doped Phosphorene Nanosheets

2020 ◽  
Author(s):  
Sasha Gazzari ◽  
Kerry Wrighton-Araneda ◽  
Diego Cortes-Arriagada
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Transition Metals ◽  
Density Functional ◽  
Theoretical Description ◽  
Energy Decomposition ◽  
Functional Theory ◽  
Physical Chemical ◽  
The Stability ◽  
Metal Doped

In this report, we explore the stability of doped-phosphorene nanosheets with first-row transition metals in the framework of density functional theory and by using a bonding characterization and energy decomposition analyses.

scholarly journals Structural and electronic properties of LiMnO2 doped with transition metals: A first-principles study

2021 ◽  
Vol 2145 (1) ◽  
pp. 012035
Author(s):  
Nontawat Chaiyaocha ◽  
Worasak Sukkabot
Keyword(s):  
Transition Metal ◽  
Transition Metals ◽  
Electronic Properties ◽  
Density Functional ◽  
Electronic Conductivity ◽  
Diffusion Channel ◽  
Volumetric Expansion ◽  
Structural And Electronic Properties ◽  
Metal Doped ◽  
D Orbitals

Abstract A spin density functional calculations of structural and electronic properties of LiMnO2 doped with several transition metals (Sc, V and Tc) are reported. The physical properties of LiMnO2 material are sensitive with the transition-metal dopants. Transition metal dopants enhance the lattice parameters and volumes, thus increasing the Li diffusion channel. The computations underscore that d orbitals of transition metals are located around the Fermi level. V doping in LiMnO2 demonstrates the enhancement in the electronic conductivity due to the volumetric expansion. Finally, these results deliver a valuable information for the transition-metal doped LiMnO2 cathode materials to improve the performance of lithium batteries.

scholarly journals Theoretical Description of the Physical/chemical Contributions Determining the Stability of Transition-Metal Doped Phosphorene Nanosheets

2020 ◽  
Author(s):  
Sasha Gazzari ◽  
Kerry Wrighton-Araneda ◽  
Diego Cortes-Arriagada
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Transition Metals ◽  
Density Functional ◽  
Theoretical Description ◽  
Energy Decomposition ◽  
Functional Theory ◽  
Physical Chemical ◽  
The Stability ◽  
Metal Doped

In this report, we explore the stability of doped-phosphorene nanosheets with first-row transition metals in the framework of density functional theory and by using a bonding characterization and energy decomposition analyses.

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