کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7746622 | 1498288 | 2014 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Chlorine ion mobility in Cl-mayenite (Ca12Al14O32Cl2): An investigation combining high-temperature neutron powder diffraction, impedance spectroscopy and quantum-chemical calculations
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
الکتروشیمی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The crystal structure of Cl-mayenite (Ca12Al14O32Cl2) is very similar to that of the well-known oxygen ion conductor O-mayenite (Ca12Al14O33), showing zeolite-type cages with partial occupancy by oxygen anions. In Cl-mayenite chlorine ions occupy the cage centers instead of oxygen ions, and it is of interest whether these chlorine ions are mobile and whether Cl-mayenite is a chlorine ion conductor. The answer for these questions is the focus of the paper. High temperature neutron powder experiments and impedance spectroscopy measurements were performed. For information on possible chloride migration pathways and activation energies, quantum-chemical calculations based on density-functional theory were carried out. The behavior of Clâ is in clear contrast to O2 â in O-mayenite: even at high temperatures it only shows normal harmonic thermal displacement without indications for long range diffusion between the cages. The total ionic conductivity was found to be very low with a value of Ï â 10â 6 S cmâ 1 at 1073 K. Quantum-chemical calculations result in a very high activation barrier for Clâ migration of 3.07 eV.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Ionics - Volume 254, January 2014, Pages 48-58
Journal: Solid State Ionics - Volume 254, January 2014, Pages 48-58
نویسندگان
Alexander Schmidt, Martin Lerch, Jens-Peter Eufinger, Jürgen Janek, Ionut Tranca, Mazharul M. Islam, Thomas Bredow, Raimund Dolle, Hans-Dieter Wiemhöfer, Hans Boysen, Markus Hölzel,