First Principles Calculations for Diffusion Barriers of Lithium intercalation into Graphite with various Edge Terminations

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.

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Lithium intercalation and diffusion in TiO2 nanotubes: a first-principles investigation

Physical Chemistry Chemical Physics ◽

10.1039/c6cp03830a ◽

2016 ◽

Vol 18 (35) ◽

pp. 24370-24376 ◽

Cited By ~ 12

Author(s):

Ke Liang ◽

Xue Chen ◽

Zhenyu Guo ◽

Tingjun Hou ◽

Xiaohong Zhang ◽

...

Keyword(s):

First Principles ◽

Tio2 Nanotubes ◽

Effective Diffusion ◽

Diffusion Barriers ◽

Lithium Intercalation ◽

And Diffusion

The effective diffusion barriers between the outer and inner surfaces of the O2c–TiO2 NT can be as low as 0.53 eV.

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Structural stability of diffusion barriers in thermoelectric SbTe: From first-principles calculations to experimental results

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2013.11.138 ◽

2014 ◽

Vol 588 ◽

pp. 633-637 ◽

Cited By ~ 7

Author(s):

Hsiao-Hsuan Hsu ◽

Chun-Hu Cheng ◽

Shan-Haw Chiou ◽

Chiung-Hui Huang ◽

Chia-Mei Liu ◽

...

Keyword(s):

Structural Stability ◽

First Principles ◽

Diffusion Barriers ◽

Experimental Results ◽

First Principles Calculations

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THE ADSORPTION OF Au ON Si(111)-7 × 7 SURFACE: A FIRST-PRINCIPLES STUDY

Surface Review and Letters ◽

10.1142/s0218625x07010020 ◽

2007 ◽

Vol 14 (04) ◽

pp. 657-660 ◽

Cited By ~ 3

Author(s):

YINGHUI ZHOU ◽

QI-HUI WU ◽

SHUPING LI ◽

JUNYONG KANG

Keyword(s):

First Principles ◽

Diffusion Barriers ◽

First Principles Calculations ◽

First Principles Study ◽

Coordination Sites ◽

Initial Stage ◽

High Coordination

The initial stage of Au adsorption on the Si (111)-7 × 7 surface has been investigated by the first-principles calculations. Different configurations have been considered and the high coordination sites were determined as the most possible places for the Au adsorption. The diffusion barriers for Au atoms on the Si surface have also been evaluated. The results indicated that the Au atoms could diffuse from the top of the Si rest atoms to the high coordination sites only by overcoming a small barrier of 0.11 eV.

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