scholarly journals A DFT Study of Hydrogen Storage in High-Entropy Alloy TiZrHfScMo

Nanomaterials ◽  
2019 ◽  
Vol 9 (3) ◽  
pp. 461 ◽  
Author(s):  
Jutao Hu ◽  
Huahai Shen ◽  
Ming Jiang ◽  
Hengfeng Gong ◽  
Haiyan Xiao ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
Hydrogen Absorption ◽  
Density Functional ◽  
Formation Enthalpy ◽  
High Entropy Alloy ◽  
High Entropy Alloys ◽  
Theoretical Understanding ◽  
Functional Theory ◽  
High Entropy ◽  
Storage Properties

In recent years, high-entropy alloys have been proposed as potential hydrogen storage materials. Despite a number of experimental efforts, there is a lack of theoretical understanding regarding the hydrogen absorption behavior of high-entropy alloys. In this work, the hydrogen storage properties of a new TiZrHfScMo high-entropy alloy are investigated. This material is synthesized successfully, and its structure is characterized as body-centered cubic. Based on density functional theory, the lattice constant, formation enthalpy, binding energy, and electronic properties of hydrogenated TiZrHfScMo are all calculated. The calculations reveal that the process of hydrogenation is an exothermic process, and the bonding between the hydrogen and metal elements are of covalent character. In the hydrogenated TiZrHfScMo, the Ti and Sc atoms lose electrons and Mo atoms gain electrons. As the H content increases, the <Ti–H> bonding is weakened, and the <Hf–H> and <Mo–H> bonding are strengthened. Our calculations demonstrate that the TiZrHfScMo high-entropy alloy is a promising hydrogen storage material, and different alloy elements play different roles in the hydrogen absorption process.

A Density Functional Theory Study of the Hydrogen Absorption in High Entropy Alloy TiZrHfMoNb

2020 ◽  
Vol 59 (14) ◽  
pp. 9774-9782 ◽  
Author(s):  
Jutao Hu ◽  
Jinjing Zhang ◽  
Haiyan Xiao ◽  
Lei Xie ◽  
Huahai Shen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Absorption ◽  
Density Functional ◽  
High Entropy Alloy ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
High Entropy

Study on the hydrogen storage properties of a TiZrNbTa high entropy alloy

2020 ◽  
Vol 45 (8) ◽  
pp. 5367-5374 ◽  
Author(s):  
Cheng Zhang ◽  
Anna Song ◽  
Yuan Yuan ◽  
Yuan Wu ◽  
Peilong Zhang ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
High Entropy Alloy ◽  
Hydrogen Storage Properties ◽  
High Entropy ◽  
Storage Properties

Simulation for Hydrogen Absorption on Single Wall Carbon Nanotubes Using the First Principle

2012 ◽  
Vol 472-475 ◽  
pp. 1787-1791
Author(s):  
A Qing Chen ◽  
Qing Yi Shao ◽  
Li Wang
Keyword(s):  
Carbon Nanotubes ◽  
Hydrogen Storage ◽  
Hydrogen Absorption ◽  
Density Functional ◽  
Storage Capacity ◽  
Single Wall Carbon Nanotubes ◽  
First Principle ◽  
Hydrogen Storage Capacity ◽  
Functional Theory ◽  
Single Wall Carbon

The hydrogen storage on single wall carbon is studied by using the first principle based on density functional theory (DFT). It concludes that the adsorption of hydrogen on the bare distorted single carbon nanotubes (SWNTs) can be enhanced dramatically when the single wall carbon nanotubes are rotated along the tubs axis. On the other hand, it suggests that the hydrogen storage capacity of SWNTs depend on the deformation angles.

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.

scholarly journals Nobel Metal Based High Entropy Alloy for Conversion of Carbon Dioxide (CO2) to Hydrocarbon

2019 ◽  
Author(s):  
Subramanian Nellaiappan ◽  
Nirmal Kumar ◽  
Ritesh Kumar ◽  
Arko Parui ◽  
Kirtiman Deo Malviya ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Noble Metals ◽  
High Entropy Alloy ◽  
Functional Theory ◽  
Faradaic Efficiency ◽  
High Entropy ◽  
Gaseous Products ◽  
Gaseous Hydrocarbons ◽  
Carbon Dioxide Co2

<p>Conversion of carbon-di-oxide into selective hydrocarbon using stable catalyst remains a holy-grail in catalysis community. The high overpotential, stability, and selectivity in use of a single metal-based catalyst still remain a challenge. In current work, instead of using pure noble metals (Ag, Au, and Pt) as the catalyst, a novel nanocrystalline high entropy alloy (HEA: AuAgPtPdCu) has been used for conversion of CO<sub>2</sub> into gaseous hydrocarbons. Utilizing an approach of multi-metallic HEA, a Faradaic efficiency of about 100% towards gaseous products is obtained. The reason behind the superior catalytic activity of high entropy alloy (HEA) was established through first-principles based density functional theory (DFT) by comparing it with pristine Cu (111) surface. This is attributed to the reversal in adsorption trends for two out of the total eight intermediates - <sup>*</sup>OCH<sub>3</sub> and <sup>*</sup>O on Cu(111) and HEA surfaces<b>.</b></p>

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