The combined neutron scattering and first-principles study of solid state protonic conductors
نویسندگان
چکیده
The need for more efficient batteries and fuel cells to be used for vehicle propulsion, photovoltaic energy storage, and self-contained power sources has led to increased effort in the development of improved materials with high proton conductivity. In this paper, we outline the utility of neutron scattering methods in conjunction with first-principles total-energy calculations for characterizing the structure and proton dynamics in such materials, namely, SrCe Sc O H , Ba In O H and RbHSO . q 2001 Elsevier Science B.V. All rights reserved. 1yx x 3yd y 2 2 5qd 2d 4
منابع مشابه
Structure and dynamics from combined neutron scattering and ®rst-principles studies
Using combined ®rst-principles and neutron-scattering techniques, we have studied the structural and dynamical properties of several materials including solid cubane and protonic-conducting oxides. The measured lattice parameters, atomic positions, and vibrational densities-of-states are compared with those obtained from ®rst-principles calculations. In most cases, good agreement was obtained, ...
متن کاملبررسی امکان استفاده از چشمه های نوترونی رادیوایزوتوپی در نوترون درمانی با بور
Background : Performing successful BNCT experiments needs a suitable neutron source. Important factors of the neutron beam are flux and energy that are very important in the selection of neutron source. In most centers that use this method for treatment, reactor is a neutron source, which according to characteristics of the reactor appropriated neutrons are very high. High cost of constructin...
متن کاملOxides: neutron and synchrotron X-ray diffraction studies
We shall review some results from several areas of oxide science in which neutron scattering and X-ray synchrotron scattering exercise a complementary role to high-resolution transmission electron microscopy. The very highresolution time-of-flight neutron diffraction technique and its role in studies of the magnetic structure of oxides will especially be reviewed. The selected topics of structu...
متن کاملCharacterization of the Dynamics in the Protonic Conductor CsH2PO4 by 17O Solid-State NMR Spectroscopy and First-Principles Calculations: Correlating Phosphate and Protonic Motion
Characterization of the Dynamics in the Protonic Conductor CsH2PO4 by O Solid-State NMR Spectroscopy and First-Principles Calculations: Correlating Phosphate and Protonic Motion Gunwoo Kim,1 John M. Griffin,1 Frédéric Blanc,1,# Sossina M. Haile,2 and Clare P. Grey1,3* 1 Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, United Kingdom, 2 Materials Science, Cal...
متن کاملابررساناهای دمای بالا- با دید نوترونها
Neutron scattering is proved to be a vital probe in unveiling the magnetic properties of high temperature superconductors (HTSC). Detailed information about the energy and momentum dependence of the magnetic dynamics of HTSC have been obtained directly by this technique. Over the past decade by improving the crystal growth methods, large and high quality single crystals of HTSC, which are ess...
متن کامل