Electronic structure, polaron formation, and functional properties in transition-metal tungstates

Hoang, Khang; Oh, Myungkeun; Choi, Yongki

doi:10.1039/c7ra13436c

Cited by 36 publications

(29 citation statements)

References 28 publications

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“…In addition, the electronic structure of NiWO 4 was obtained. For NiWO 4 , the CB predominantly consists of W 5d orbitals and Ni 3d orbitals, while the VB primarily consists of Ni 3d orbitals and O 2p orbitals [ 105 ]. It was found that the VB composition of NiWO 4 is different from those of FeWO 4 and CoWO 4 , which is related to the energy level distribution of the orbital electrons around the metal ions.…”

Section: Ternary Mwo 4 Photocatalysts (M = Bivalenmentioning

confidence: 99%

Nanostructured Ternary Metal Tungstate-Based Photocatalysts for Environmental Purification and Solar Water Splitting: A Review

et al. 2018

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Visible-light-responsive ternary metal tungstate (MWO4) photocatalysts are being increasingly investigated for energy conversion and environmental purification applications owing to their striking features, including low cost, eco-friendliness, and high stability under acidic and oxidative conditions. However, rapid recombination of photoinduced electron–hole pairs and a narrow light response range to the solar spectrum lead to low photocatalytic activity of MWO4-based materials, thus significantly hampering their wide usage in practice. To enable their widespread practical usage, significant efforts have been devoted, by developing new concepts and innovative strategies. In this review, we aim to provide an integrated overview of the fundamentals and recent progress of MWO4-based photocatalysts. Furthermore, different strategies, including morphological control, surface modification, heteroatom doping, and heterojunction fabrication, which are employed to promote the photocatalytic activities of MWO4-based materials, are systematically summarized and discussed. Finally, existing challenges and a future perspective are also provided to shed light on the development of highly efficient MWO4-based photocatalysts.

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Section: Ternary Mwo 4 Photocatalysts (M = Bivalenmentioning

confidence: 99%

Nanostructured Ternary Metal Tungstate-Based Photocatalysts for Environmental Purification and Solar Water Splitting: A Review

et al. 2018

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“…28 Hoang et al, in 2018, carried out a hybrid density-functional analysis of the electronic structure and established that a polaron was formed through the underlying mechanism for the existence of p-type semiconductivity in CoWO 4 . 29 The conductance of CuWO 4 is attributed to the hopping of small polarons. In 2017, Hoang et al conducted a first-principles study of iron tungstate (FeWO 4 ) and manganese tungstate (MnWO 4 ) to attain a detailed understanding of their properties such as lattice parameters, static dielectric constants, and band gaps.…”

Section: Introductionmentioning

confidence: 99%

Bimetallic tungstate nanoparticle-decorated-lignin electrodes for flexible supercapacitors

et al. 2020

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“…The role of polarons as charge-carrying defects in (thermally activated) electronic conduction in complex materials will be discussed in section 6. The interplay between electronic structure and polaron formation (and hence presence of active redox centers) has also been shown to be essential to the understanding of materials for pseudocapacitors [81,82] and solid-oxide fuel cells [64].…”

Section: Electronic Structure Vis-à-vis Polaron Formationmentioning

confidence: 99%

Defect physics in complex energy materials

Hoang

Johannes

2018

J. Phys.: Condens. Matter

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Understanding the physics of structurally and chemically complex transition-metal oxide and polyanionic materials such as those used for battery electrodes is challenging, even at the level of pristine compounds. Yet these materials are also prone to and their properties and performance are strongly affected or even determined by crystallographic point defects. In this review, we highlight recent advances in the study of defects and doping in such materials using first-principles calculations. The emphasis is on describing a theoretical and computational approach that has the ability to predict defect landscapes under various synthesis conditions, provide guidelines for defect characterization and defect-controlled synthesis, uncover the mechanisms for electronic and ionic conduction and electrochemical extraction and (re-)insertion, and provide an understanding of the effects of doping. Though applied to battery materials here, the approach is general and applicable to any materials in which the defect physics plays a role or drives the properties of interest. Thus, this work is intended as an in-depth review of defect physics in particular classes of materials, but also as a methodological template for the understanding and design of complex functional materials.

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Electronic structure, polaron formation, and functional properties in transition-metal tungstates

Abstract: This work establishes a relationship between the electronic structure, polaron formation, and electrochemical activity in transition-metal tungstates.

Cited by 36 publications

References 28 publications

Nanostructured Ternary Metal Tungstate-Based Photocatalysts for Environmental Purification and Solar Water Splitting: A Review

Nanostructured Ternary Metal Tungstate-Based Photocatalysts for Environmental Purification and Solar Water Splitting: A Review

Bimetallic tungstate nanoparticle-decorated-lignin electrodes for flexible supercapacitors

Defect physics in complex energy materials

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