Properties of BaYO3 perovskite and hydrogen storage properties of BaYO3Hx

2020-03-27
Gencer, Ayşenur
Surucu, Gokhan
Show full item record
Creative Commons License
This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
293
views
0
downloads
In this study, Density Functional Theory (DFT) calculations have been performed for BaYO3 perovskite with the generalized gradient approximation (GGA) as implemented in Vienna Ab-initio Simulation Package (VASP). The structural optimization of BaYO3 perovskite have been studied for the five possible phases: cubic, tetragonal, hexagonal, orthorhombic and rhombohedral to determine the most stable phase of BaYO3 perovskite. It has been found that the cubic phase is the most stable one and electronic and mechanical properties of this phase have been investigated. Moreover, the elastic anisotropy has been visualized in detail by plotting the directional dependence of compressibility, Poisson ratio, Young's and Shear moduli for cubic phase. Then, hydrogen bonding to BaYO3 perovskite has been conducted and hydrogen storage properties of BaYO3Hx (x = 3 and 9) such as: formation energy, cohesive energy and gravimetric hydrogen storage capacity have been analyzed. Having no study about BaYO3 perovskite and hydrogen bonding in the literature makes this study the first considerations of BaYO3 perovskite. Hence, this work could enlighten the possible future studies. (C) 2019 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
Fuel Technology, Renewable Energy, Sustainability and the Environment, Energy Engineering and Power Technology, Condensed Matter Physics
https://hdl.handle.net/11511/57133
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Department of Physics, Article

Suggestions

Investigation of structural, electronic and lattice dynamical properties of XNiH3 (X = Li, Na and K) perovskite type hydrides and their hydrogen storage applications
Gencer, Ayşenur; Surucu, Gokhan (Elsevier BV, 2019-06-07)
XNiH3 (X = Li, Na, and K) perovskite type hydrides have been studied by using Density Functional Theory (DFT) and these materials are found to be stable and synthesizable. The X-ray diffraction patterns have been obtained and they indicate that all materials have the polycrystalline structure. The electronic properties have been investigated and it has been found that these structures show metallic character. The Bader partial charge analysis has also been performed. In addition, the elastic constants have ...
Enhancement of hydrogen storage properties of Ca3CH antiperovskite compound with hydrogen doping
Gencer, Ayşenur; Surucu, Gokhan (Wiley, 2020-01-01)
The doping effect of hydrogen on the Ca3CHx (x = 1, 4, 7, 9, and 10) antiperovskite compounds has been examined using density functional theory (DFT). The results of the structural optimizations show that all these compounds have negative formation energy implying the energetic stability and synthesizability. The band structures that are essential for the electronic properties have been determined along with the partial density of states (DOS) showing the metallic behavior of these compounds. In addition, t...
The effect of hydrogen on the electronic, mechanical and phonon properties of LaMgNi4 and its hydrides for hydrogen storage applications
Baysal, M. B.; SÜRÜCÜ, GÖKHAN; DELİGÖZ, ENGİN; ÖZIŞIK, HAVVA (Elsevier BV, 2018-12-27)
Density functional theory calculations are used herein to explore the effect of hydrogen on the electronic, mechanical and phonon properties of LaMgNi4 and its hydrides. The polycrystalline elastic moduli, Poisson's ratios and Debye temperatures are calculated based on the single-crystal elastic constants and Voigt-Reuss-Hill approximations. It is also found that all these materials are metallic behavior, ductile and anisotropic in nature. The mechanical anisotropy is discussed via several anisotropy indice...
Development and characterization of layered Li(NixMnyCo1-x-y)O-2 cathode materials for lithium ion batteries
Piskin, Berke; Aydınol, Mehmet Kadri (Elsevier BV, 2016-06-22)
The structure of the layered Li(NixMnyCo1-x-y)O-2 in different amounts of x and y ranging between 0.2 and 0.6, have been synthesized and investigated by powder X-ray diffraction and electron microscopy techniques. In the current work spray pyrolysis was used to obtain spherical fine-sized morphology followed by heat treatment to obtain better electrochemical activity. The precursor powders were prepared using aqueous solution via spray pyrolysis. Synthesized samples were then heat treated at 850 degrees C. ...
Experimental investigation of CO tolerance in high temperature PEM fuel cells
DEVRİM, YILSER; Albostan, Ayhan; Devrim, Huseyin (Elsevier BV, 2018-10-04)
In the present work, the effect of operating a high temperature proton exchange membrane fuel cell (HT-PEMFC) with different reactant gases has been investigated throughout performance tests. Also, the effects of temperature on the performance of a HT-PEMFC were analyzed at varying temperatures, ranging from 140 degrees C to 200 degrees C. Increasing the operating temperature of the cell increases the performance of the HT-PEMFC. The optimum operating temperature was determined to be 160 degrees C due to th...
Citation Formats
A. Gencer and G. Surucu, “Properties of BaYO3 perovskite and hydrogen storage properties of BaYO3Hx,” INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, pp. 10507–10515, 2020, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57133.
METU IIS - Integrated Information Service open@metu.edu.tr