Cr/Sb co-doped TiO2 from first principles calculations

The uncontrollable growth of lithium (Li) dendrites seriously impedes practical applications of Li metal batteries. Various lithiophilic conductive frameworks, especially carbon hosts, are used to guide uniform Li nucleation and thus deliver a dendrite-free composite anode. However, the lithiophilic nature of these carbon hosts is poorly understood. Herein, the lithiophilicity chemistry of heteroatom-doped carbon is investigated through both first principles calculations and experimental verifications to guide uniform Li nucleation. The electronegativity, local dipole, and charge transfer are proposed to reveal the lithiophilicity of doping sites. Li bond chemistry further deepens the understanding of lithiophilicity. The O-doped and O/B–co-doped carbons exhibit the best lithiophilicity among single-doped and co-doped carbons, respectively. The excellent lithiophilicity achieved by O-doping carbon is further validated by Li nucleation overpotential measurement. This work uncovers the lithiophilicity chemistry of heteroatom-doped carbons and affords a mechanistic guidance to Li metal anode frameworks for safe rechargeable batteries.

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First-principles calculations of electronic and magnetic properties of carbon doped TiO2 clusters

Computational Materials Science ◽

10.1016/j.commatsci.2012.09.029 ◽

2013 ◽

Vol 68 ◽

pp. 127-131 ◽

Cited By ~ 6

Author(s):

Balasaheb J. Nagare ◽

Sanjay Jaware ◽

Darshan Habale ◽

Sunil Chavan

Keyword(s):

Magnetic Properties ◽

First Principles ◽

First Principles Calculations ◽

Doped Tio2 ◽

Carbon Doped ◽

Electronic And Magnetic Properties

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First-Principles Study on Co-Doped ZnO with Oxygen Vacancy

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.154-155.124 ◽

2010 ◽

Vol 154-155 ◽

pp. 124-129

Author(s):

Zhen Zhen Weng ◽

Zhi Gao Huang ◽

Wen Xiong Lin

Keyword(s):

Oxygen Vacancy ◽

First Principles ◽

Density Functional ◽

Exchange Interactions ◽

First Principles Calculations ◽

Functional Theory ◽

Ferromagnetic Exchange ◽

Ferromagnetic Ground State ◽

Doped Zno ◽

Co Doped

The interatomic exchange interactions and the electronic structure of Co-doped ZnO with and without oxygen vacancy have been investigated by the first-principles calculations based on density functional theory. It is found that the oxygen vacancy can strengthen the ferromagnetic exchange interaction between Co atoms and might be available for carrier mediation. The oxygen vacancy near to the Co atoms is more favorable for the ferromagnetic ground state.

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First-Principles Calculations for Co-Doped LiMn[sub 1.5]Ni[sub 0.5]O[sub 4] and LiMn[sub 2]O[sub 4] Battery Electrodes

Electrochemical and Solid-State Letters ◽

10.1149/1.2192642 ◽

2006 ◽

Vol 9 (6) ◽

pp. A289 ◽

Cited By ~ 5

Author(s):

R. Benedek ◽

C. S. Johnson ◽

M. M. Thackeray

Keyword(s):

First Principles ◽

First Principles Calculations ◽

Co Doped

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