Influence of doping on the electrochemical properties of anatase

2002 ◽  
Vol 756 ◽  
Author(s):  
Marina V. Koudriachova ◽  
Simon W. de Leeuw
Keyword(s):  
Phase Separation ◽  
Electrochemical Properties ◽  
Electron Density ◽  
First Principles ◽  
Open Circuit Voltage ◽  
Open Circuit ◽  
Lithium Intercalation ◽  
First Principles Calculations ◽  
Voltage Profile ◽  
Li Content

The effect of substitution on the intercalation properties of anatase-structured titania has been investigated in first principles calculations. Ti4+-ions were substituted by Zr4+, Al3+ and Sc3+ respectively and O2- -ions by N3-. For each compound the open circuit voltage profile (OCV) was calculated and compared to anatase. Lithium intercalation proceeds as in pure anatase through a phase separation into a Li-rich and a Li-poor phase in all cases examined here. The Li-content of the phases depends on the nature of the dopant and its concentration. Substitution by N3--ions does not lead to lower potentials, whereas doping with trivalent Sc3+- and Al3+- ions decreases the intercalation voltage. Substitution by tetravalent Zr4+-ions within the range of solubility does not significantly affect the OCV of anatase. A correlation is observed between the predicted equilibrium voltage and the participation of the Ti4+-ions in accommodating the donated electron density upon lithiation.

MoS2/Graphene Heterostructure Anode for Li-Ion Battery Application: A First-Principles Study

2021 ◽  
Vol 896 ◽  
pp. 53-59
Author(s):  
Yi Yang Shen
Keyword(s):  
Density Of States ◽  
First Principles ◽  
Open Circuit Voltage ◽  
Discharge Rate ◽  
Open Circuit ◽  
Crystal Formation ◽  
Li Ion Battery ◽  
Li Ion ◽  
Battery Anode ◽  
Charge Discharge

The development of next generation Li ion battery has attracted many attentions of researchers due to the rapidly increasing demands to portable energy storage devices. General Li metal/alloy anodes are confronted with challenges of dendritic crystal formation and slow charge/discharge rate. Recently, the prosperity of two-dimensional materials opens a new window for the design of battery anode. In the present study, MoS2/graphene heterostructure is investigate for the anode application of Li ion battery using first-principles calculations. The Li binding energy, open-circuit voltage, and electronic band structures are acquired for various Li concentrations. We found the open-circuit voltage decreases from ~2.28 to ~0.4 V for concentration from 0 to 1. Density of states show the electrical conductivity of the intercalated heterostructures can be significantly enhanced. The charge density differences are used to explain the variations of voltage and density of states. Last, ~0.43 eV diffusion energy barrier of Li implies the possible fast charge/discharge rate. Our study indicate MoS2/graphene heterostructure is promising material as Li ion battery anode.

scholarly journals First-Principles Calculations and Electron Density Topological Analysis of Covellite (CuS)

2014 ◽  
Vol 118 (31) ◽  
pp. 5823-5831 ◽  
Author(s):  
A. Morales-García ◽  
Antonio Lenito Soares ◽  
Egon C. Dos Santos ◽  
Heitor A. de Abreu ◽  
Hélio A. Duarte
Keyword(s):  
Electron Density ◽  
First Principles ◽  
Topological Analysis ◽  
First Principles Calculations

Lithium Intercalation Properties of Lithium Tetratitanate Obtained by Nanosheets Process

2011 ◽  
Vol 485 ◽  
pp. 103-106
Author(s):  
Shinya Suzuki ◽  
Masaru Miyayama
Keyword(s):  
Aqueous Solution ◽  
Open Circuit Voltage ◽  
Reversible Capacity ◽  
Open Circuit ◽  
Lithium Intercalation ◽  
Formula Unit ◽  
Trivalent State ◽  
Voltage Change ◽  
Stacking Structure ◽  
Tetravalent State

Lithium intercalation properties of lithium tetratitanate obtained by nanosheets process (NS-LT4) was examined and compared with those of conventional lithium tetratitanate. NS-LT4 was prepared by restacking of tetratitanate nanosheets with LiOH aqueous solution. NS-LT4 exhibited a reversible capacity of approximately 140 mAh g-1, which corresponds to approximately two Li insertions per formula unit. Two Li insertions per formula unit mean that half of the Ti atoms were reduced from a tetravalent state to a trivalent state. The quasi open-circuit voltage of NS-LT4 was comparable with that of conventional lithium tetratitanate, and the voltage change of NS-LT4 as the change in lithium composition was greater than that of conventional lithium tetratitanate. This potential behavior would be caused by the unique stacking structure with stacking fault and random rotation in nanosheet-plane generated during the restacking of nanosheets.

FIRST-PRINCIPLES STUDY OF SnO2 (110)

1994 ◽  
Vol 01 (04) ◽  
pp. 491-494 ◽  
Author(s):  
I. MANASSIDIS ◽  
M.J. GILLAN
Keyword(s):  
Electron Density ◽  
First Principles ◽  
Perfect Crystal ◽  
First Principles Calculations ◽  
Oxygen Loss ◽  
First Principles Study ◽  
Gap States

Accurate first-principles calculations are used to study the relaxed stoichiometric and reduced SnO 2 (110) surfaces. The reliability of the calculations is supported by tests on the perfect crystal. Sizable atomic relaxations at both surfaces are found. Oxygen loss leaves electron density around surface Sn atoms, which can be regarded as being in the Sn 2+ state. There are gap states for the reduced but not for the stoichiometric surface.

scholarly journals Mo2C as a high capacity anode material: a first-principles study

2016 ◽  
Vol 4 (16) ◽  
pp. 6029-6035 ◽  
Author(s):  
Deniz Çakır ◽  
Cem Sevik ◽  
Oğuz Gülseren ◽  
Francois M. Peeters
Keyword(s):  
Electrical Conductivity ◽  
Anode Material ◽  
First Principles ◽  
Open Circuit Voltage ◽  
High Capacity ◽  
Open Circuit ◽  
Ion Diffusion ◽  
First Principles Study ◽  
Fast Ion

Its good electrical conductivity, fast ion diffusion, good average open-circuit voltage and theoretical capacity suggest that the Mo2C monolayer can be utilized as a promising anode material.

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