Influence of noble metals on the electronic and optical properties of LiH hydride: First-principles calculations

Yu, Ende; Pan, Yong

doi:10.1016/j.ijhydene.2021.08.095

Cited by 85 publications

(15 citation statements)

References 69 publications

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“…It was shown that noble metals (Pt, Ag, Au, Pd, and Ru) are beneficial to improve the dynamical stability and dehydrogenation properties of LiH. 102 Although pristine MgH 2 can store ∼7.6 wt % of hydrogen, both its hydrogenation and dehydrogenation reactions are very slow. 103 However, the modification of MgH 2 with various transition metal nanoparticles (Fe, Co, Ni, etc.)…”

Section: Hydrogen Productionmentioning

confidence: 99%

“…Ionic or covalent hydrides, such as LiH and MgH 2 , are quite suitable for hydrogen storage owing to their high hydrogen storage capacity but require a very high operating temperature. It was shown that noble metals (Pt, Ag, Au, Pd, and Ru) are beneficial to improve the dynamical stability and dehydrogenation properties of LiH . Although pristine MgH 2 can store ∼7.6 wt % of hydrogen, both its hydrogenation and dehydrogenation reactions are very slow .…”

Section: Hydrogen Productionmentioning

confidence: 99%

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Materials Research Directions Toward a Green Hydrogen Economy: A Review

et al. 2022

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A constellation of technologies has been researched with an eye toward enabling a hydrogen economy. Within the research fields of hydrogen production, storage, and utilization in fuel cells, various classes of materials have been developed that target higher efficiencies and utility. This Review examines recent progress in these research fields from the years 2011–2021, exploring the most commonly occurring concepts and the materials directions important to each field. Particular attention has been given to catalyst materials that enable the green production of hydrogen from water, chemical and physical storage systems, and materials used in technical capacities within fuel cells. The quantification of publication and materials trends provides a picture of the current state of development within each node of the hydrogen economy.

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Section: Hydrogen Productionmentioning

confidence: 99%

Section: Hydrogen Productionmentioning

confidence: 99%

Materials Research Directions Toward a Green Hydrogen Economy: A Review

et al. 2022

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“…Naturally, the electronic properties of a solid are revealed by the electronic structure. [54][55][56] To explore the role of point defect on the electronic property of α-Ga 2 O 3 , Figure 3 displays the calculated band structure and partial density of state (PDOS) of α-Ga 2 O 3 with O vacancy and Ga vacancy. The numerous works mainly study the electronic and optical properties of β-Ga 2 O 3 .…”

Section: Electronic Propertiesmentioning

confidence: 99%

First‐principles investigation of the influence of point defect on the electronic and optical properties of α‐Ga ₂ O ₃

Pan

2022

Intl J of Energy Research

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The Ga 2 O 3 is a promising semiconductor, which is used in electric vehicles and 5G. However, the role of point defect of α-Ga 2 O 3 is unknown. To solve the problem, here, the influence of vacancy on the electronic and optical properties of α-Ga 2 O 3 is studied by the first-principles calculations. Two typical vacancies, O vacancy and Ga vacancy, were designed. The calculated resultsshow that the α-Ga 2 O 3 prefers to form O vacancy in comparison to the Ga vacancy. Furthermore, the calculated band gap of α-Ga 2 O 3 is 2.970 eV. However, the calculated band gap of O vacancy and Ga vacancy is 3.556 and 3.201 eV, which is bigger than the perfect α-Ga 2 O 3 . Essentially, the wide band gap is that the removed atom results in a band shift from the Fermi level to the high-energy regions. The change of band gap of these oxides is affirmed by the dielectric function. Finally, it is found that the α-Ga 2 O 3 oxide shows ultraviolet properties, which are in good agreement with the Ping and Berhanuddin's result. However, the calculated optical adsorption coefficient shows that the O vacancy induces the movement from the ultraviolet region to the visible light. The O vacancy and Ga vacancy weaken the storage optical properties of α-Ga 2 O 3 based on the analysis of loss function functional. K E Y W O R D Sα-Ga 2 O 3 , electronic properties, first-principles calculations, optical properties, vacancy

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“…Phonons reect the quantized properties of lattice vibration energy, which can be measured by phonon dispersion curve and phonon density of states. [59][60][61][62] Therefore, to clarify the dynamical stabilities of these six considered phases, their phonon spectra and phonon density of states were also calculated, as depicted in Fig. 3.…”

Section: Phasementioning

confidence: 99%

The crystal structures, phase stabilities, electronic structures and bonding features of iridium borides from first-principles calculations

et al. 2022

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Influence of noble metals on the electronic and optical properties of LiH hydride: First-principles calculations

Cited by 85 publications

References 69 publications

Materials Research Directions Toward a Green Hydrogen Economy: A Review

Materials Research Directions Toward a Green Hydrogen Economy: A Review

First‐principles investigation of the influence of point defect on the electronic and optical properties of α‐Ga ₂ O ₃

The crystal structures, phase stabilities, electronic structures and bonding features of iridium borides from first-principles calculations

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Influence of noble metals on the electronic and optical properties of LiH hydride: First-principles calculations

Cited by 85 publications

References 69 publications

Materials Research Directions Toward a Green Hydrogen Economy: A Review

Materials Research Directions Toward a Green Hydrogen Economy: A Review

First‐principles investigation of the influence of point defect on the electronic and optical properties of α‐Ga 2 O 3

The crystal structures, phase stabilities, electronic structures and bonding features of iridium borides from first-principles calculations

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First‐principles investigation of the influence of point defect on the electronic and optical properties of α‐Ga ₂ O ₃