Journal ArticleDOI
Bipolaron Formation Induced by Oxygen Vacancy at Rutile TiO2(110) Surfaces
TLDR
The formation of polarons in the presence of oxygen vacancies at the rutile TiO2 surfaces is a widely studied topic due to its importance in complex surface reactions as mentioned in this paper.Abstract:
The formation of polarons in the presence of oxygen vacancies at the rutile TiO2 surfaces is a widely studied topic due to its importance in complex surface reactions. In this paper, we have studied polaron formation both near and infinitely far away from the oxygen vacancy on the (110) rutile TiO2 surface by ab initio density functional theory and screened hybrid functionals. We conclude that a polaron prefers to stay near the oxygen vacancy due to electrostatic attraction between the positively charged oxygen vacancy and polaron. Although two polarons introduced by an oxygen vacancy repel each other, the oxygen vacancy effectively binds two polarons, forming a bipolaron. Moreover, our calculated vacancy formation energies elucidate the conditions under which the polarons are likely to be formed.read more
Citations
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Excess electrons in reduced rutile and anatase TiO2
TL;DR: In this paper, the authors summarize recent advances in the understanding of the fundamental properties and applications of excess electrons in reduced, undoped TiO2 and discuss the characteristics of excess electron in the bulk and at the surface of rutile and anatase.
Journal ArticleDOI
Presence of Gap States at Cu/TiO2 Anatase Surfaces: Consequences for the Photocatalytic Activity
TL;DR: In this article, small copper clusters on the (101) and (100) surfaces of anatase have been investigated by first-principles simulations based on density functional theory, to shed light on their atomic and electronic structure, and to understand their effect on the photocatalytic process.
Journal ArticleDOI
Intrinsic intermediate gap states of TiO2 materials and their roles in charge carrier kinetics
TL;DR: In this paper, the intrinsic intermediate gap states (intrinsic GSs) play a significant role in charge carrier kinetics that drive the photocatalytic processes of TiO2 materials.
Journal ArticleDOI
Interplay between Adsorbates and Polarons: CO on Rutile TiO 2 ( 110 )
Michele Reticcioli,Igor Sokolović,Michael Schmid,Ulrike Diebold,Martin Setvin,Cesare Franchini,Cesare Franchini +6 more
TL;DR: The results show that polarons are of primary importance for understanding the performance of polar semiconductors and transition metal oxides in catalysis and energy-related applications.
Journal ArticleDOI
Formation and dynamics of small polarons on the rutile TiO 2 (110) surface
TL;DR: In this paper, the formation and dynamics of small polarons on the reduced surface of titanium dioxide, an archetypal system for polarons, for a wide range of oxygen vacancy concentrations, were investigated via first-principles techniques.
References
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Hybrid functionals based on a screened Coulomb potential
TL;DR: In this paper, a new hybrid density functional based on a screened Coulomb potential for the exchange interaction is proposed, which enables fast and accurate hybrid calculations, even of usually difficult metallic systems.
Journal ArticleDOI
Dye-Sensitized Solar Cells
TL;DR: Dye-sensitized solar cells (DSCs) offer the possibilities to design solar cells with a large flexibility in shape, color, and transparency as mentioned in this paper, and many DSC research groups have been established around the world.
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