Enhancement of hydrogen storage properties of Ca3CH antiperovskite compound with hydrogen doping

Date

2020-01-01

Author

Gencer, Ayşenur
Surucu, Gokhan

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

176
views

0
downloads

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, the electron-density distribution has been determined, and the charge of each ion in the structures has been obtained with the Bader partial charge analysis. Moreover, the electronic stability of these compounds has been determined using the band filling theory and the number of the electrons at the Fermi level. The results of the formation enthalpy and the electronic stability investigations imply that the most stable structure is Ca3CH among the considered compounds. Ca3CH10 has the gravimetric storage capacity as 7.10 wt% that is the largest capacity among the considered compounds. Also, Ca3CH9 has the smallest hydrogen desorption temperature as 468.4 K among the studied compounds.

Subject Keywords

Fuel Technology, Renewable Energy, Sustainability and the Environment, Energy Engineering and Power Technology, Nuclear Energy and Engineering

URI

https://hdl.handle.net/11511/50638

Journal

INTERNATIONAL JOURNAL OF ENERGY RESEARCH

DOI

https://doi.org/10.1002/er.4887

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

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 ...
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. ...
Properties of BaYO3 perovskite and hydrogen storage properties of BaYO3Hx Gencer, Ayşenur; Surucu, Gokhan (Elsevier BV, 2020-03-27) 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 mechan...
Enhancement of hydrogen storage capacity of multi-walled carbon nanotubes with palladium doping prepared through supercritical CO2 deposition method ERÜNAL, EBRU; Ulusal, Fatma; ASLAN, MUSTAFA YASİN; GÜZEL, BİLGEHAN; Üner, Deniz (Elsevier BV, 2018-06-07) Pd doped Multi-Walled Carbon Nanotubes were prepared via supercritical carbon dioxide deposition method in order to enhance the hydrogen uptake capacity of carbon nanotubes at ambient conditions. A new bipyridyl precursor that enables reduction at moderate conditions was used during preparation of the sample. Both XRD analyses and TEM images confirmed that average Pd nanoparticle size distribution was around 10 nm. Hydrogen adsorption and desorption experiments at room temperature with very low pressures (0...

Citation Formats

A. Gencer and G. Surucu, “Enhancement of hydrogen storage properties of Ca3CH antiperovskite compound with hydrogen doping,” INTERNATIONAL JOURNAL OF ENERGY RESEARCH, pp. 567–573, 2020, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/50638.