scholarly journals First-principles Study on the Structure and Hydrogen Storage Properties of Na decorated BN sheet

2001 ◽  
Vol 71 (3) ◽  
pp. 580-587
Author(s):  
An Bo
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
First Principles Calculation ◽  
Partial Density ◽  
Hydrogen Storage Material ◽  
Mulliken Population ◽  
Hydrogen Storage Properties ◽  
Hydrogen Molecules ◽  
Storage Rate ◽  
Storage Properties

The Na decorated BN sheets have a stable sandwich structure and can be regarded as an excellent hydrogen storage material. With respect to first-principles calculation, the electronic structure, geometric structure, partial density of states, mulliken population and ability of absorbing hydrogen molecules of the Na decorated BN sheet have been investigated. The results show that: (1) The most stable structure is Na atom adsorption on the top of N atom, it has the greatest binding energy. (2) Na decorated BN sheet can adsorb twelve H2 molecules and the average adsorption energy is 0.530 eV/H2. (3) The hydrogen storage rate of Na decorated BN sheet is about 8.943wt%. (4) The adsorbed H2 molecules have polarization phenomenon.

scholarly journals Effects of nanostructures on the hydrogen storage properties of MgH2 - A first principles study

2022 ◽  
pp. e00643
Author(s):  
K. Iyakutti ◽  
V.J. Surya ◽  
R. Lavanya ◽  
V. Vasu ◽  
R. Rajeswarapalanichamy ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Hydrogen Storage Properties ◽  
First Principles Study ◽  
Storage Properties

First-Principles Study on the Hydrogen Storage of Sandwich-Type Dimetallocenes

2013 ◽  
Vol 677 ◽  
pp. 149-152
Author(s):  
Bo An ◽  
Hai Yan Zhu
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Storage Capacity ◽  
High Capacity ◽  
First Principles Calculation ◽  
Hydrogen Storage Materials ◽  
Ambient Conditions ◽  
Hydrogen Storage Capacity ◽  
Hydrogen Molecules ◽  
Sandwich Type

The paper mainly focuses on the ability of absorbing hydrogen molecule of the dimetallocene (C5H5)2TM2(TM=Ti/Zn/Cu/Ni) based on the first-principles calculation. The result indicates that these compounds can adsorb up to eight hydrogen molecules, the binding energy is 0.596eV/H2 for Cp2Ti2, 0.802eV/H2 for Cp2Zn2, 0.422eV/H2 for Cp2Cu2 and 0.182eV/H2 for Cp2Ni2 respectively. The corresponding gravimetric hydrogen-storage capacity is 7.1wt% for Cp2Ti2, 6.2wt% for Cp2Zn2, 6.3wt% for Cp2Cu2 and 6.5wt% for Cp2Ni2 respectively. These sandwich-type organometallocenes proposed in this work are favorable for reversible adsorption and desorption of hydrogen under ambient conditions. These predictions will likely provide a new route for developing novel high-capacity hydrogen-storage materials.

First-Principles Study of LiBH4Nanoclusters and Their Hydrogen Storage Properties

2012 ◽  
Vol 116 (34) ◽  
pp. 18038-18047 ◽  
Author(s):  
Ebrahim Hazrati ◽  
Geert Brocks ◽  
Gilles A. de Wijs
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Hydrogen Storage Properties ◽  
First Principles Study ◽  
Storage Properties

Site Preference of Refractory Elements in Ni-Based Single-Crystal Superalloys Alloying with Ru: From First Principles

2012 ◽  
Vol 554-556 ◽  
pp. 3-12
Author(s):  
Jian Jun Cui ◽  
Fei Sun ◽  
Jian Xin Zhang
Keyword(s):  
Binding Energy ◽  
Single Crystal ◽  
First Principles ◽  
First Principles Calculation ◽  
Partial Density ◽  
Site Preference ◽  
Strengthening Effect ◽  
Mulliken Population ◽  
Calculation Results ◽  
Partitioning Behavior

A first principles calculation method was used to investigate the site preference of Ruthenium (Ru) at the γ/γ′ interface in Ni-based single-crystal superalloys. The calculation results show that the addition of Ru can decrease the total energy and the binding energy of γ/γ′ interface, which may result in an improved microstructure stability of Ni-based single-crystal superalloys. Moreover, by calculation, it is also found that Ru can stabilize both γ and γ′ phases and have a preference for Ni site at the coherent γ/γ′ interface. When Ru substitutes the central Ni at the γ/γ′ interface, a reverse partitioning of W, Re and Cr occurs; while the partitioning behavior of Mo is not affected. The influence of Ru on the partitioning behavior of W, Re and Cr in γ′-Ni3Al was studied by Dmol3 calculation as well. The calculation results show that W, Re and Cr have a preference for Ni site in γ′- Ni3Al with Ru alloying. When Ru substitutes the central Ni atom, the site preference of W, Re and Cr varies accordingly. Furthermore, electronic structure analysis of γ/γ′ interface and γ′-Ni3Al in terms of Mulliken population and partial density of states (PDOS) was performed to understand the alloying mechanism of Ru in Ni-based single-crystal superalloys. The results show that the strengthening effect of Ru alloying is mainly due to the reduction in binding energy of Ru as well as a p-orbital hybridization between Ru and the host atoms.

scholarly journals Enhanced Stability of Li-RHC Embedded in an Adaptive TPX™ Polymer Scaffold

Materials ◽  
2020 ◽  
Vol 13 (4) ◽  
pp. 991 ◽  
Author(s):  
Thi Thu Le ◽  
Claudio Pistidda ◽  
Clarissa Abetz ◽  
Prokopios Georgopanos ◽  
Sebastiano Garroni ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
Chemical Stability ◽  
Composite System ◽  
Storage Stability ◽  
Hydrogen Storage Material ◽  
Polymer Scaffold ◽  
Storage Material ◽  
Hydrogen Storage Properties ◽  
Storage Properties ◽  
Enhanced Stability

In this work, the possibility of creating a polymer-based adaptive scaffold for improving the hydrogen storage properties of the system 2LiH+MgB2+7.5(3TiCl3·AlCl3) was studied. Because of its chemical stability toward the hydrogen storage material, poly(4-methyl-1-pentene) or in-short TPXTM was chosen as the candidate for the scaffolding structure. The composite system was obtained after ball milling of 2LiH+MgB2+7.5(3TiCl3·AlCl3) and a solution of TPXTM in cyclohexane. The investigations carried out over the span of ten hydrogenation/de-hydrogenation cycles indicate that the material containing TPXTM possesses a higher degree of hydrogen storage stability.

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.

A simulation study on the hydrogen storage properties of fullerene family molecules Cx(x = 56,60,70) and their hydrides

2016 ◽  
Vol 30 (22) ◽  
pp. 1650303
Author(s):  
Wei Dai ◽  
Ming Xiao ◽  
Mu-Qing Chen ◽  
Jia-Jing Xu ◽  
Yong-Jian Tang
Keyword(s):  
Hydrogen Storage ◽  
Energy Barrier ◽  
Hydrogen Adsorption ◽  
High Energy ◽  
Hydrogen Energy ◽  
Carbon Cage ◽  
First Principle Calculation ◽  
Hydrogen Storage Properties ◽  
Hydrogen Molecules ◽  
Storage Properties

Hydrogen storage is a key factor for the application of hydrogen energy. From first principle calculation, we have acquired the energy barrier for hydrogen molecules to pass through the hexagonal rings and pentagonal rings of the fullerene. Then the absorption energy and energy barrier are used to analyze the hydrogen adsorption capacity of the fullerene family and their hydrides. We have also studied the hydrogen storage properties of the fullerene family and their hydrides by grand canonical Monte Carlo method. It is found that the weight density of hydrogen storage at ambient temperature and pressure can reach 7.71 wt.%. The results show that it is difficult for hydrogen to get into the carbon cage of the fullerene because of the high energy barrier, while it is beneficial to destroy the fullerene structure for the processes of absorption and desorption. Meanwhile, fullerene hydrogenation is an effective method to improve the hydrogen storage properties. Our study facilitates the design and synthesis of hydrogen storage materials, and provides theoretical support to improve the hydrogen storage capability for materials.

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