Hydrogen adsorption on c-ZrO2(111), t-ZrO2(101), and m-ZrO2(111) surfaces and their oxygen-vacancy defect for hydrogen sensing and storage: A first-principles investigation

Article Energy & Fuels

First-principles investigation of electronic and optical properties of H-doped FeS2

Yong Pan et al.

Summary: By applying first-principles calculations, the study investigates the hydrogenation behavior, electronic and optical properties of H-doped FeS2. The results indicate that cubic FeS2 is more efficient for hydrogen storage, and hydrogenated FeS2 exhibits strong electronic interaction.

INTERNATIONAL JOURNAL OF ENERGY RESEARCH (2021)

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Article Physics, Condensed Matter

Electronic, optical and elastic properties of cubic zirconia (c-ZrO2) under pressure: A DFT study

Muhammad Azhar Nazir et al.

Summary: The paper investigates the electronic, optical, and elastic constants of cubic zirconia under different pressures using density functional theory, showing consistent results with previous experiments and theoretical predictions. The study highlights the stability and mechanical properties of cubic zirconia under high pressure.

PHYSICA B-CONDENSED MATTER (2021)

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Article Chemistry, Physical

Noble metal interlayer-doping enhances the catalytic activity of 2H-MoS2 from first-principles investigations

Shuang Chen et al.

Summary: Recent studies show that noble metal interlayer doping can enhance the catalytic hydrogen evolution activity of 2H-MoS2, with Ru-doping having the best effect. The doping improves electronic transport and strengthens interactions between single layers.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2021)

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Article Materials Science, Multidisciplinary

Influence of noble metals on the electronic and optical properties of the monoclinic ZrO2: A first-principles study

Yong Pan et al.

Summary: The study found that noble metal doping can improve the electronic properties of monoclinic ZrO2, but it also leads to a reduction in the band gap.

VACUUM (2021)

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Review Chemistry, Physical

Emerging Technology for a Green, Sustainable Energy-Promising Materials for Hydrogen Storage, from Nanotubes to Graphene-A Review

Krzysztof Jastrzebski et al.

Summary: The potential use of hydrogen as a green energy source has posed a challenge for scientists, with a key focus on designing safe and effective hydrogen storage. Different storage methods are required for stationary and mobile applications, with carbon-based materials like graphene seen as a promising solution for efficient hydrogen storage in the future hydrogen-based economy.

MATERIALS (2021)

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Review Chemistry, Multidisciplinary