Electron energy-loss spectroscopy study of MgH2 in the plasmon energy range

Paik, Biswajit; Walton, Allan; Mann, Vicky; Book, D. L.; Jones, I.P.; Harris, I.R.

doi:10.1063/1.4711779

Cited by 9 publications

(14 citation statements)

References 31 publications

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“…Our value in case of Mg x A 1-x H 2 (A = Ti, Fe) is in acceptable consent to the experimental estimated value of Paik et al, 49 which was 14.8 eV. These peak positions, which compared to plasma frequency show the transition from semiconductor to dielectric character of a material.…”

Section: Optical Propertiessupporting

confidence: 89%

“…This has extended its significance for optical switching application. As of late, some test results identified with optical properties and the optical band gap energy as depicted by Paik et al 49 have utilized the electron energy loss spectroscopy inside the plasmon energy range to learn about the optical band gap and determine the dielectric function. We, therefore, assessed the optical properties such as dielectric function, refractive index, optical conductivity, absorption, and reflection coefficient of Mg 0.915 A 0.085 H 2 (A = Ti, Fe) using GGA + U approach.…”

Section: Resultsmentioning

confidence: 99%

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Exploring fundamental properties of Mg _0. ₉₁₅ A ₀ _. ₀₈₅ H ₂ (A = Ti, Fe) for potential hydrogen storage application: First‐principles study

Irfan

Azam

et al. 2021

Intl J of Energy Research

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The optoelectronic properties of the efficient hydrogen storage material Mg 0.915 A 0.085 H 2 (A = Ti, Fe), have been explored in detail using the most effective density functional theory calculations implemented by a Hubbard-like correction for localized strongly correlated electrons, coupled with a generalized gradient approximation (GGA) to the exchange correlation. The band structures and density of states calculation show that Mg 0.915 A 0.085 H 2 (A = Ti, Fe) compounds exhibit semiconductor behavior. The optical behaviors of the present hydrides were scrutinized from the complex dielectric function and discussed based on the electronic structure. Besides the real and imaginary contributions of the complex dielectric function, absorption and refractive index, reflectivity spectra, optical conductivity, and the energy loss function were analyzed. The hydrogen (H 2 ) storage capacity values are 2.4534 wt% and 2.7173 wt% for Mg 0.915 A 0.085 H 2 (A = Ti, Fe) compounds, respectively, and within a reasonable free energy of À0.22 eV and À0.17 eV as performed from quasi-harmonic approximation. The heat capacity and Debye temperature as a function of temperature for vibration analysis based on phonon calculations. MgH 2 when alloyed with Fe/Ti atoms provide excellent potential applications for hydrogen storage and optoelectronics.

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Section: Optical Propertiessupporting

confidence: 89%

Section: Resultsmentioning

confidence: 99%

Exploring fundamental properties of Mg _0. ₉₁₅ A ₀ _. ₀₈₅ H ₂ (A = Ti, Fe) for potential hydrogen storage application: First‐principles study

Irfan

Azam

et al. 2021

Intl J of Energy Research

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“…The alkaline-earth hydrides such as beryllium hydride (BeH 2 ), magnesium hydride (MgH 2 ), calcium hydride (CaH 2 ), strontium hydride (SrH 2 ), and barium hydride (BaH 2 ) are the interesting class of compounds for hydrogen storage applications. , It is experimentally well-known that MgH 2 is less stable compared with other ionic hydrides such as CaH 2 , SrH 2 , and BaH 2 . Among all the alkaline-earth hydrides, MgH 2 has been much studied both experimentally − and theoretically − for energy storage applications due to its low manufacturing cost and high gravimetric hydrogen density (7.6 wt %), as well as high volumetric hydrogen density (110 kg/m 3 ). But, the dehydrogenation of MgH 2 requires higher temperature, that is, 552 K (300 °C) at 1 atm. − The high enthalpy of formation (Δ H = −75 kJ/mol) and very slow hydrogenation/dehydrogenation kinetics led MgH 2 as a challenging energy storage material.…”

Section: Introductionmentioning

confidence: 99%

Phase Stability, Phase Mixing, and Phase Separation in Fluorinated Alkaline Earth Hydrides

Varunaa¹,

Ravindran

2017

J. Phys. Chem. C

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Alkaline-earth hydrides (AH2) are considered as potential hydrogen storage material. Due to high decomposition temperature and slow sorption kinetics, these hydrides cannot be used for energy storage applications. As fluorine is more electronegative than hydrogen, substitution of hydrogen by fluorine will bring anisotropic bonding interaction, and hence, it may improve the hydrogen storage properties. Hence, the structural stability, electronic structure, and chemical bonding of AH2 and fluorinated AH2 (AH2–x F x ) are delineated using ab initio calculations. From the calculated enthalpy of formation we have predicted that AH2–x F x are relatively more stable than the corresponding pure hydrides. The positive and very low value of enthalpy of mixing for AH2–x F x imply that single-phase of AH2–x F x may form at reasonable temperatures. The band structure and density of states (DOS) calculations reveal that AH2–x F x are insulators. Partial DOS, charge density, electron localization function, and crystal orbital Hamiltonian population analyses conclude that these compounds are governed mainly by ionic bonding. The calculated H site energy increases as the fluorination increases and thus fluorination bring extra stability in the lattice. The present results suggest that hydrogen closer to fluorine can be removed more easily than that far away from fluorine. Hence, the fluorination brings disproportionation in the bonding between the constituents.

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“…This kind of plasmon shift is usual and mainly comes from band gaps and interband transitions. 26,33 At the energy loss of about 20.3 eV, a shoulder peak is also visible (see Fig. 7).…”

Section: Resultsmentioning

confidence: 90%

Local heteroepitaxial growth to promote the selective growth orientation, crystallization and interband transition of sputtered NiO thin films

et al. 2016

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The room temperature growth of highly <111> oriented sputtered NiO thin films on glass and silicon substrates previously covered with a <111> oriented Cu 2 O film is reported. The results are compared to those obtained from single layer NiO thin films using the same deposition conditions. Electron microdiffraction analyses indicate that NiO columns are heteroepitaxially grown on the columns of a Cu 2 O seed layer. The well-matched atomic configurations between the Cu atoms in the {111} planes of Cu 2 O and the O atoms in the {111} planes of NiO may provide a strong driving force to promote this local heteroepitaxial growth.Such heteroepitaxial growth behavior in the columns can significantly improve crystallization. Moreover, valence electron energy loss spectroscopy has been employed to investigate the interband transition properties of the NiO films, which shows that the interband transition intensity can be tuned by this local heteroepitaxial growth.

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Electron energy-loss spectroscopy study of MgH2 in the plasmon energy range

Cited by 9 publications

References 31 publications

Exploring fundamental properties of Mg _0. ₉₁₅ A ₀ _. ₀₈₅ H ₂ (A = Ti, Fe) for potential hydrogen storage application: First‐principles study

Exploring fundamental properties of Mg _0. ₉₁₅ A ₀ _. ₀₈₅ H ₂ (A = Ti, Fe) for potential hydrogen storage application: First‐principles study

Phase Stability, Phase Mixing, and Phase Separation in Fluorinated Alkaline Earth Hydrides

Local heteroepitaxial growth to promote the selective growth orientation, crystallization and interband transition of sputtered NiO thin films

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Electron energy-loss spectroscopy study of MgH2 in the plasmon energy range

Cited by 9 publications

References 31 publications

Exploring fundamental properties of Mg 0. 915 A 0 . 085 H 2 (A = Ti, Fe) for potential hydrogen storage application: First‐principles study

Exploring fundamental properties of Mg 0. 915 A 0 . 085 H 2 (A = Ti, Fe) for potential hydrogen storage application: First‐principles study

Phase Stability, Phase Mixing, and Phase Separation in Fluorinated Alkaline Earth Hydrides

Local heteroepitaxial growth to promote the selective growth orientation, crystallization and interband transition of sputtered NiO thin films

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Product

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Exploring fundamental properties of Mg _0. ₉₁₅ A ₀ _. ₀₈₅ H ₂ (A = Ti, Fe) for potential hydrogen storage application: First‐principles study

Exploring fundamental properties of Mg _0. ₉₁₅ A ₀ _. ₀₈₅ H ₂ (A = Ti, Fe) for potential hydrogen storage application: First‐principles study