Theoretical insight into the roles of cocatalysts in the Ni–NiO/β-Ga<sub>2</sub>O<sub>3</sub>photocatalyst for overall water splitting

Liu, Taifeng; Tranca, Ionuţ; Yang, Jingxiu; Zhou, Xin; Li, Can

doi:10.1039/c5ta02193f

Cited by 26 publications

(34 citation statements)

References 63 publications

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“…Ju et al. showed that although PBE significantly underestimates the bandgap of the Ga 2 O 3 , it predicts identical density of states and line shapes to that calculated by using the HSE06 hybrid functional, which can predict the exact bandgap . Angle‐resolved photoemission spectroscopy and DFT studies agree that β‐Ga 2 O 3 is an indirect material with the CBM at Gamma and VBM at M(

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Section: Resultsmentioning

confidence: 94%

Density Functional Theory Simulations of Water Adsorption and Activation on the (−201) β‐Ga₂O₃ Surface

Anvari

Spagnoli

Parish

et al. 2018

Chemistry A European J

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Density functional theory calculations are used to study the molecular and dissociative adsorption of water on the (-201) β-Ga O surface. The effect of adsorption of different water-like species on the geometry, binding energies, vibrational spectra and the electronic structure of the surface are discussed. The study shows that although the hydrogen evolution reaction requires a small amount of energy to become energetically favourable, the over potential for activating the oxygen evolution reaction is quite high. The results of our calculations provide insight as to why a high voltage is required in experiments to activate the water-splitting reaction, whereas previous studies of gallium oxide predicted very low activation energies for other energetically more favourable facets. Application of this work to studies of GaN-based chemical sensors with gallium oxide surfaces shows that it is possible to select the gate bias so that the sensors are not influenced by water-splitting reactions. It was also found that in the region where water splitting does not occur, the surface can exist in two states, that is, water or hydroxyl terminated.

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) .…”

Section: Resultsmentioning

confidence: 94%

Density Functional Theory Simulations of Water Adsorption and Activation on the (−201) β‐Ga₂O₃ Surface

Anvari

Spagnoli

Parish

et al. 2018

Chemistry A European J

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“…23 The most stable low index surface of b-Ga 2 O 3 is the (100)-B type, as has been proven by theoretical calculations and experiments. 20,24 The absorption behaviors of materials such as CO 2 , 25 CH 4 , 26 H 2 , [27][28][29] formate, 2 and CH 3 OH, 30 on Ga 2 O 3 have been investigated using DFT methods, with most of these simulations based on the (100) termination surface. However, the large bandgap of b-Ga 2 O 3 (about 4.8 eV) leads to a low utilization of the solar spectrum because the material is only active in the ultraviolet region.…”

Section: Introductionmentioning

confidence: 99%

Monoclinic Ga₂O₃ (100) surface as a robust photocatalyst for water-splitting

Zhao

Niu

et al. 2017

RSC Adv.

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“…These values are almost the same as previously reported calculation results and in good agreement with the experimental result. 17 , 21…”

Section: Results and Discussionmentioning

confidence: 99%

Influence of Ag Clusters on the Electronic Structures of β-Ga₂O₃ Photocatalyst Surfaces

2021

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In order to understand the photocatalytic carbon dioxide reduction over Ag-loaded β-Ga 2 O 3 photocatalysts, first principles calculations based on density functional theory were performed on the surface model of a Ag cluster-adsorbed β-Ga 2 O 3 system. The stable adsorption structures of Ag n ( n = 1 to 4) clusters on the β-Ga 2 O 3 (100) surface were determined. In the electronic structure analysis, the valence states of all Ag clusters mixed with the top of the O 2p valence band of Ga 2 O 3 , leading the Fermi level of Ag n /β-Ga 2 O 3 to shift to the bottom of the conduction band. It was also revealed that the unoccupied states of Ag n clusters overlapped with the Ga unoccupied states, and occupied electronic states of Ag clusters were formed in the band gap. These calculation results corresponded to the experimental ones obtained in our previous study, i.e., small Ag clusters had strong interaction with the Ga 2 O 3 surface, enhancing the electron transfer between the Ag clusters and the Ga 2 O 3 surface. That is, excited electrons toward Ag n clusters or the perimeter of Ag-Ga 2 O 3 should be the important key to promote photocatalytic CO 2 reduction.

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Theoretical insight into the roles of cocatalysts in the Ni–NiO/β-Ga₂O₃photocatalyst for overall water splitting

Abstract: Nin and (NiO)n clusters located on different β-Ga2O3(100) surface sites participate in photocatalytic proton reduction and water oxidation reactions, respectively.

Cited by 26 publications

References 63 publications

Density Functional Theory Simulations of Water Adsorption and Activation on the (−201) β‐Ga₂O₃ Surface

Density Functional Theory Simulations of Water Adsorption and Activation on the (−201) β‐Ga₂O₃ Surface

Monoclinic Ga₂O₃ (100) surface as a robust photocatalyst for water-splitting

Influence of Ag Clusters on the Electronic Structures of β-Ga₂O₃ Photocatalyst Surfaces

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Theoretical insight into the roles of cocatalysts in the Ni–NiO/β-Ga2O3photocatalyst for overall water splitting

Abstract: Nin and (NiO)n clusters located on different β-Ga2O3(100) surface sites participate in photocatalytic proton reduction and water oxidation reactions, respectively.

Cited by 26 publications

References 63 publications

Density Functional Theory Simulations of Water Adsorption and Activation on the (−201) β‐Ga2O3 Surface

Density Functional Theory Simulations of Water Adsorption and Activation on the (−201) β‐Ga2O3 Surface

Monoclinic Ga2O3 (100) surface as a robust photocatalyst for water-splitting

Influence of Ag Clusters on the Electronic Structures of β-Ga2O3 Photocatalyst Surfaces

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Theoretical insight into the roles of cocatalysts in the Ni–NiO/β-Ga₂O₃photocatalyst for overall water splitting

Density Functional Theory Simulations of Water Adsorption and Activation on the (−201) β‐Ga₂O₃ Surface

Density Functional Theory Simulations of Water Adsorption and Activation on the (−201) β‐Ga₂O₃ Surface

Monoclinic Ga₂O₃ (100) surface as a robust photocatalyst for water-splitting

Influence of Ag Clusters on the Electronic Structures of β-Ga₂O₃ Photocatalyst Surfaces