کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9575175 | 1504342 | 2005 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Thermodynamics of spinel LixTiO2 from first principles
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Thermodynamics of spinel LixTiO2 from first principles Thermodynamics of spinel LixTiO2 from first principles](/preview/png/9575175.png)
چکیده انگلیسی
The thermodynamic and structural properties of LixTiO2 spinel are investigated by means of a cluster expansion based on pseudopotential ground state energy calculations in the Generalized Gradient approximation (GGA). The cluster expansion enables a Monte Carlo simulation of configurational thermodynamics, giving the Li configurations, chemical potential and the insertion potential as function of Li composition at 300 K. For 1/2 < x < 1LixTiO2 we find a two-phase region, consistent with what is found experimentally. The two coexisting phases differ in the sites occupied by Li: in Li1/2TiO2 and LiTiO2 Li occupies the crystallographic 8a and 16c sites, respectively. This site occupation and the changes in the unit cell dimensions compare well with X-ray and neutron diffraction experiments. For x < 1/2 in LixTiO2 solid solution behavior is found and Li extraction can only occur at higher potentials. The potential step at Li1/2TiO2 is calculated to be 1.4 V, in good agreement with experiment, but considerably higher than in the comparable Co and Mn-spinel.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 317, Issues 2â3, 31 October 2005, Pages 130-136
Journal: Chemical Physics - Volume 317, Issues 2â3, 31 October 2005, Pages 130-136
نویسندگان
M. Wagemaker, A. Van Der Ven, D. Morgan, G. Ceder, F.M. Mulder, G.J. Kearley,