Density functional theory study of oxygen vacancy defect diffusion properties in λ-Ta<sub>2</sub>O<sub>5</sub>

Wu, Xinghui; Cui, Nana; Zhang, Qiuhui; Wang, Wenju; Huang, Quanzhen; Zhang, Hongsong; Xu, Qixing

doi:10.35848/1347-4065/abcc14

Cited by 5 publications

(5 citation statements)

References 28 publications

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“…Timeline showing the key development in different phases of Ta 2 O 5 from both experiment and theoretical predictions. − …”

Section: Crystal Structures Of Ta2o5mentioning

confidence: 99%

Tantalum Pentoxide: From Crystal Structures to Applications in Water Splitting

Han,

Wang

2023

Energy Fuels

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The environment and energy crisis due to carbon dioxide emissions from burning fossil fuels have increased the urgency to explore sustainable energy, while hydrogen with high energy density and environmental friendliness represents a promising solution. Currently, hydrogen production from renewable-energy-driven water splitting via electrocatalytic, photocatalytic, and photoelectrochemical processes are actively investigated, where the design of stable and active earth-abundant catalysts is one of the most important scientific questions. Among the numerous metal oxide catalysts, tantalum pentoxide (Ta 2 O 5 ) has recently received great attention due to its suitable band gap and high stability as an anode for water splitting. In this Review, we start with a summary of diverse Ta 2 O 5 phases with different crystalline structures. We also summarize the experimental methods for the synthesis of different Ta 2 O 5 phases, followed by discussions of the electronic structures of each phase from theoretical calculations. Then, we review the recent applications of Ta 2 O 5 as the anode catalyst for the oxygen evolution reaction (OER) and the cathode catalyst for hydrogen evolution reaction (HER). Finally, we discuss the challenges and opportunities of using Ta 2 O 5 -based materials as viable catalysts for water splitting, with an emphasis on the crucial role of the synergistic effort from both theory and experiment.

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“…Timeline showing the key development in different phases of Ta 2 O 5 from both experiment and theoretical predictions. − …”

Section: Crystal Structures Of Ta2o5mentioning

confidence: 99%

Tantalum Pentoxide: From Crystal Structures to Applications in Water Splitting

Han,

Wang

2023

Energy Fuels

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“…6(a); these peaks were determined to correspond to λ-Ta 2 O 5 (120), λ-Ta 2 O 5 (011), and λ-Ta 2 O 5 (220), respectively. [21][22][23] It is considered that the Ta 2 O 5 film deposited on Pt/Si consisted of λ-Ta 2 O 5 . The SAW response was weak and the k t 2 value obtained from the HBAR response of the Ta 2 O 5 /Pt/Si sample was smaller than that of the Ta 2 O 5 /a-Ta 2 O 5 /Pt/Si sample not affected by the Pt lattice plane.…”

Section: Discussionmentioning

confidence: 99%

“…16) In addition, Ta 2 O 5 thin films also have a high dielectric constant. 17) The crystal systems of Ta 2 O 5 , such as orthorhombic β-Ta 2 O 5 , 18,19) hexagonal δ-Ta 2 O 5 , 18,20) and orthorhombic λ-Ta 2 O 5 , [21][22][23] have been investigated.…”

Section: Introductionmentioning

confidence: 99%

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Deposition and evaluation of Ta₂O₅ piezoelectric thin film on Pt crystal film

Matsuura

Suzuki

Kakio

et al. 2022

Jpn. J. Appl. Phys.

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Tantalum pentoxide (Ta2O5) thin films were deposited on Pt(100)/Si(100) and SrRuO3(SRO)/Pt(100)/Si(100) substrates using an RF magnetron sputtering system. From the evaluated orientation and piezoelectricity of the deposited thin films, it was clarified that the Ta2O5 thin films were crystallized to λ-Ta2O5 without piezoelectricity on the Pt/Si substrates and to β-Ta2O5 with piezoelectricity on the SRO/Pt/Si substrates. The electromechanical coupling factor k t 2 of the deposited film containing β-Ta2O5 was measured to be 0.36% from the response of a high-overtone bulk acoustic resonator, whereas that of the deposited film containing λ-Ta2O5 was measured to be 0.03%. Furthermore, the enhancement of the electromechanical coupling factor of surface acoustic waves (SAWs) by adding a high-density Pt intermediate layer was clarified from the resonance property simulated by the finite element method. This enhancement was due to the distributed particle displacement of the SAWs throughout the Ta2O5 thin film.

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A review on the development and advancement of Ta2O5 as a promising photocatalyst

Gurylev

2022

Materials Today Sustainability

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Density functional theory study of oxygen vacancy defect diffusion properties in λ-Ta₂O₅

Cited by 5 publications

References 28 publications

Tantalum Pentoxide: From Crystal Structures to Applications in Water Splitting

Tantalum Pentoxide: From Crystal Structures to Applications in Water Splitting

Deposition and evaluation of Ta₂O₅ piezoelectric thin film on Pt crystal film

A review on the development and advancement of Ta2O5 as a promising photocatalyst

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Density functional theory study of oxygen vacancy defect diffusion properties in λ-Ta2O5

Cited by 5 publications

References 28 publications

Tantalum Pentoxide: From Crystal Structures to Applications in Water Splitting

Tantalum Pentoxide: From Crystal Structures to Applications in Water Splitting

Deposition and evaluation of Ta2O5 piezoelectric thin film on Pt crystal film

A review on the development and advancement of Ta2O5 as a promising photocatalyst

Contact Info

Product

Resources

About

Density functional theory study of oxygen vacancy defect diffusion properties in λ-Ta₂O₅

Deposition and evaluation of Ta₂O₅ piezoelectric thin film on Pt crystal film