First-Principle Calculation for a Novel Hydrogen Storage Material Mg2Ni and its Substitutes

A novel hydrogen storage material Mg2Ni has been studied by the first-principle methods based on plane-wave pseudopotential theory. The corresponding electronic structure of hydrogen storage materials, Mg2Ni, Mg12Ni5M1(M = Mn and Cu), and their hydride have also been investigated. The enthalpy of hydrogenation reaction is-65.07kJ/mol (H2), which is in line with the experimental results. The stability of the new hydride alloy increased by substitution with Cu, and a small amount of alternative might be preventing powdering after several cycles. The Mn atom substitutes Ni atom of hydride alloy which would weaken the H-Ni bond, and the temperature of desorption decreased. The results will play an important role in practical application.

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Scandium and Titanium Containing Single-Walled Carbon Nanotubes for Hydrogen Storage: a Thermodynamic and First Principle Calculation

Scientific Reports ◽

10.1038/srep27370 ◽

2016 ◽

Vol 6 (1) ◽

Cited By ~ 39

Author(s):

Michael Mananghaya ◽

Dennis Yu ◽

Gil Nonato Santos ◽

Emmanuel Rodulfo

Keyword(s):

Carbon Nanotubes ◽

Hydrogen Storage ◽

Single Walled Carbon Nanotubes ◽

First Principle ◽

Principle Calculation ◽

First Principle Calculation ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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Prediction of New Hydrogen Storage Materials: Structural Stability of SrAlH3 from First Principle Calculation

Springer Proceedings in Energy - Advances in Renewable Hydrogen and Other Sustainable Energy Carriers ◽

10.1007/978-981-15-6595-3_16 ◽

2020 ◽

pp. 113-119

Author(s):

Youcef Bouhadda ◽

Kamel Benyelloul ◽

N. Fenineche ◽

M. Bououdina

Keyword(s):

Hydrogen Storage ◽

Structural Stability ◽

First Principle ◽

Hydrogen Storage Materials ◽

Principle Calculation ◽

First Principle Calculation ◽

Storage Materials

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A Method to Investigate Stability of Silicon Coating on Diamond Substrate by First Principle Calculation

Solid State Phenomena ◽

10.4028/www.scientific.net/ssp.175.13 ◽

2011 ◽

Vol 175 ◽

pp. 13-16

Author(s):

Dong Xu Li ◽

Jing Lu ◽

Dong Li Yu

Keyword(s):

Single Layer ◽

Thermodynamic Temperature ◽

First Principle ◽

Simulation Data ◽

Principle Calculation ◽

First Principle Calculation ◽

Diamond Substrate ◽

Silicon Structures ◽

Silicon Coating ◽

The Stability

Diamond with inorganic coating such as silicon coatings was used to promote applications. Different kinds of silicon structures were found in the coatings. In this paper, first principle calculation was used to study the stability of cubic silicon and hexagonal silicon coatings deposited on diamond substrate. The simulation data suggest that the single layer hexagonal silicon coating form easily under low temperature due to the low lattice mismatching and thermodynamic temperature. However, the stronger bonding of Si-C bonds between substrate and coating direct the formation of cubic silicon coatings, as well as Si-Si bonds inner coatings, in agreement with experiments.

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Development of a solvent-free hydrogen storage and release system based on semi-solid-state ammonia borane (AB) fuel: high gravimetric capacity and feasibility for practical application

Journal of Materials Chemistry A ◽

10.1039/c4ta04898a ◽

2014 ◽

Vol 2 (47) ◽

pp. 20243-20251 ◽

Cited By ~ 3

Author(s):

Sung-Kwan Kim ◽

Sung-Ahn Hong ◽

Ho-Jin Son ◽

Won-Sik Han ◽

Chang Won Yoon ◽

...

Keyword(s):

Solid State ◽

Hydrogen Storage ◽

High Performance ◽

Ammonia Borane ◽

Solvent Free ◽

Practical Application ◽

Hydrogen Storage Material ◽

Storage Material ◽

Free Hydrogen ◽

Semi Solid

New pellet-type semi-solid hydrogen storage material exhibits a high-performance dehydrogenation with a high gravimetric capacity of 10.01 mat. wt%.

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A First Principle Study of Vanadium Decorated Graphene Oxide As Novel Hydrogen Storage Material

ECS Meeting Abstracts ◽

10.1149/ma2017-01/12/780 ◽

2017 ◽

Keyword(s):

Graphene Oxide ◽

Hydrogen Storage ◽

First Principle ◽

Hydrogen Storage Material ◽

Storage Material

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Hydrogen storage on Li-decorated B4N: A first-principle calculation insight

Journal of Physics D Applied Physics ◽

10.1088/1361-6463/ac0fab ◽

2021 ◽

Author(s):

Yuhua Wei ◽

Feng Gao ◽

Jiguang Du ◽

Gang Jiang

Keyword(s):

Hydrogen Storage ◽

First Principle ◽

Principle Calculation ◽

First Principle Calculation

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Fundamental insights into the stabilisation and chemical degradation of the corrosion product scales

npj Materials Degradation ◽

10.1038/s41529-021-00152-x ◽

2021 ◽

Vol 5 (1) ◽

Author(s):

Xiaoqi Yue ◽

Lei Zhang ◽

Yong Hua

Keyword(s):

Corrosion Product ◽

Atomic Level ◽

Chemical Degradation ◽

First Principle ◽

Principle Calculation ◽

First Principle Calculation ◽

Preferential Loss ◽

Corrosion Scales ◽

The Stability ◽

Co Precipitation

AbstractCarbonate stability plays a crucial role in clarifying the evolution and protection of the naturally formed corrosion scales on the steel surface in the application of geothermal production. In this paper, the stability of the corrosion scales from both micro and atomic level are studied via a combination of electrochemistry, surface analysis and first-principle calculation. The chemical and physical characterisation of various iron–calcium mixed carbonates are experimentally analysed and results are compared with the first-principle calculation. In the presence of Ca2+, the preferential loss of Ca during the dissolution experiments was observed, the interactions within the crystal weaken where Ca2+ co-precipitation, confirmed by a faster degradation rate for Ca0.51Fe0.49CO3 than FeCO3. This work reveals the degradation and protection performance of the naturally formed carbonate layers and provides insights into understanding the corrosion product stability and chemical breakdown of the corrosion scales.

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