Density functional theory (DFT) study of BaScO3H0.5 compound and its hydrogen storage properties

2019 ◽  
Vol 97 (11) ◽  
pp. 1191-1199 ◽  
Author(s):  
Aysenur Gencer ◽  
Gokhan Surucu
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Two Dimensions ◽  
Three Dimensions ◽  
Stable Phase ◽  
Partial Density ◽  
Functional Theory ◽  
Hydrogen Storage Properties ◽  
Storage Properties

BaScO3 and its hydride BaScO3H0.5 have been investigated using density functional theory (DFT) with the generalized gradient approximation (GGA). BaScO3 perovskite can crystallize in five possible crystal structures: orthorhombic (Pnma), tetragonal (P4mm), rhombohedral (R-3c), hexagonal (P63/mmc), and cubic (Pm-3m). These five possible phases have been optimized to obtain the most stable phase of BaScO3. The orthorhombic phase, being the most stable and having the lowest volume among the studied phases, has been considered for hydrogen bonding studies, and BaScO3H0.5 has been obtained. The electronic properties including band structure and corresponding partial density of states have been obtained for both BaScO3 and BaScO3H0.5 compounds. In addition, partial charge analysis has been performed. The calculated elastic constants have been used to obtain mechanical properties, such as bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio. Also, direction-dependent elastic properties have been studied in two dimensions and three dimensions. BaScO3 and BaScO3H0.5 compounds have ionic bonding and they are ductile materials. Moreover, the hydrogen storage properties of BaScO3H0.5 have been investigated and it is found that the gravimetric hydrogen storage capacity is 0.22 wt% and the hydrogen desorption temperature is determined as 1769.70 K.

IMPACT OF GEOMETRY ON THE HYDROGEN STORAGE PROPERTIES OF TITANIUM CARBIDE: A DFT STUDY ON THE MODEL TiC4H4

2007 ◽  
Vol 18 (12) ◽  
pp. 1951-1960
Author(s):  
OSMAN BARIŞ MALCIOĞLU ◽  
ŞAKİR ERKOÇ
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Structural Geometry ◽  
Functional Theory ◽  
Hydrogen Storage Properties ◽  
Kubas Interaction ◽  
The Impact ◽  
Storage Properties

Transition metals such as titanium are known to attract (molecular) H 2 in some complexes through Kubas interaction. This interaction involves coordination of sigma bonds of the H2 with the transition metal, and it is comparatively strong, allowing promising hydrogen storage applications. In this work, the impact of structural geometry on this coordination is investigated using a model titan–carbide structure ( TiC 4 H 4) by performing density functional theory calculations.

Theoretical Study on Crystal Structure and Hydrogen Storage Properties of Sodium Hydride

2011 ◽  
Vol 287-290 ◽  
pp. 1348-1351
Author(s):  
Jie Hong Lei ◽  
Zheng Zhou Yan ◽  
Hao Duan ◽  
Yun Juan Zhang
Keyword(s):  
Crystal Structure ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Sodium Hydride ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Hydrogen Storage Properties ◽  
Theoretical Results ◽  
Storage Properties ◽  
Good Agreement

In this paper, the crystal structure and hydrogen storage properties of the sodium hydride at different x value (NaHxD1-x, NaHxT1-x, NaDxT1-x; x=0, 0.25, 0.5, 0.75, 1.0) are investigated by using density functional theory within the generalized gradient approximation (GGA). The calculated results of NaH (D, T) are in good agreement with the other theoretical results. It has been found that, densities decreased with the increase of x value, while lattice parameters stay constant. The hydrogen storage properties of sodium hydride were predicted. The density-value x (ρ-x) relationship, the variations of the hydrogen storage properties with different crystal structure were obtained systematically.

First Principle Study of Hydrogen Storage

2013 ◽  
Vol 275-277 ◽  
pp. 2363-2366
Author(s):  
Bei Zhang ◽  
Jun Zhang ◽  
Chu Chen
Keyword(s):  
Hydrogen Storage ◽  
Density Functional ◽  
Dft Calculation ◽  
Metal Composite ◽  
Hydrogen Storage Capacity ◽  
Functional Theory ◽  
Ionic Polymer ◽  
Hydrogen Storage Properties ◽  
Polymer Metal ◽  
Storage Properties

The interactions between M and nH2O (M= Li+，Mg2+，Ca2+，and Al3+，n=1-8)had been investigated by using density-functional theory(DFT) calculation. We also discuss the interaction between ionic polymer-metal composite with different number of H2O and H2 (M:nH2O:2nH2). The results show that the hydrone could be greatly polarized, increasing the polarization of H2O and making the hydrogen storage properties become stronger. Our result is consistent with the experiment in that Mg2+ adsorbs three hydrones from the benzene ring which composes a stable structure, and the hydrogen storage capacity is up to 10 wt%.

scholarly journals Density functional theory study of electronic properties of Bi2Se3 and Bi2Te3

2017 ◽  
Vol 12 (3) ◽  
Author(s):  
Abdullahi Lawal ◽  
Amiruddin Shaari
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Topological Insulators ◽  
Van Der Waals Interactions ◽  
Partial Density ◽  
Total Density ◽  
Density Of State ◽  
Generalized Gradient ◽  
Linear Dispersion ◽  
Functional Theory

Topological insulators are layered materials via van der Waals interactions with hexagonal unit cell similar to that of graphene. The exciting features of Bi2Se3 and Bi2Te3 topological insulators their zero band gap surface states exhibiting linear dispersion at the Fermi energy. We present here first principles study pertaining to electronics properties of Bi2Se3 and Bi2Te3 compound with and without spin-orbit interaction using density functional theory (DFT). Total density of state (DOS), partial density of state (PDOS) and band structure where determined by Quantum-Espresso simulation package which uses plane wave basis and pseudopotential for the core electrons, while treating exchange-correlation potential with generalized gradient approximation (GGA). From our computations, the obtained results were found to be consistent with the available experimental results. 

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