Oxygen vacancy formation on clean and hydroxylated low-index<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mtext>V</mml:mtext><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mtext>O</mml:mtext><mml:mn>5</mml:mn></mml:msub></mml:mrow></mml:math>surfaces: A density functional investigation

Goclon, Jakub; Gryboś, Robert; Witko, Małgorzata; Häfner, J.

doi:10.1103/physrevb.79.075439

Cited by 42 publications

(33 citation statements)

References 41 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…There is consistency between these findings and those of the 2L cluster study with PBE [22]. More recent periodic GGA (PW91 or PBE) studies of reduction of bulk V 2 O 5 [80,81,133] and the V 2 O 5 (001) surface [24,25] reported similar results. Note that the tendency of GGAs towards (excess) charge delocalization in reduced vanadia systems (cf.…”

Section: Structure Relaxation and Electronic Structuresupporting

confidence: 82%

“…For instance, Ganduglia-Pirovano and Sauer [23] performed periodic PW91 calculations for vanadyl defects at varying concentration in the range Fig. 5.7) and obtained c = 4.84 Å as well as a reduction of the distance between the vanadium atom at the defective layer and the vanadyl oxygen below from 3.24 to 1.78 Å and an expansion of the V-O 1 bond in the layer below from 1.60 to 1.77 Å (H def ¼ 1=6) whereas Goclon et al [24], employing a comparable methodology (cf. Table 5.2), calculated c = 4.66 Å as well as a contraction from 3.06 to 1.77 Å and an expansion from 1.61 to 1.76 Å for the bonds in the V-O-V bridge between layers.…”

Section: Structure Relaxation and Electronic Structurementioning

confidence: 93%

“…Fig. 5.5), and thus the discussion here below is restricted to the theoretical studies of oxygen defects at the V 2 O 5 (001) surface (see [24] for a comparison between the V 2 O 5 low-index surfaces).…”

Section: Vanadium Oxidementioning

confidence: 99%

See 2 more Smart Citations

Oxygen Defects at Reducible Oxide Surfaces: The Example of Ceria and Vanadia

Ganduglia‐Pirovano

2015

Defects at Oxide Surfaces

View full text Add to dashboard Cite

Cerium and vanadium oxide-based systems play a major role in a variety of technological applications, with the reducibility of the systems being crucial to their functionality in the applications. The in-depth understanding and control of the type, density, and distribution of oxygen vacancies provide a means to influence the electronic structure and to tailor the systems' functionality. Hence, a great deal of experimental and theoretical work has been devoted to the study of partially reduced ceria and vanadia, both surfaces and bulk. Here, theoretical data for structural and electronic properties and energetic quantities related to the formation and interaction of neutral oxygen vacancies at the CeO 2 (111) and V 2 O 5 (001) surfaces are reviewed, discussed and compared. Experimental findings on oxygen defects in ceria and vanadia are briefly reported. Special attention is given to the fate of the electrons left in the system upon vacancy formation, the vacancy-induced lattice relaxation, whether vacancies agglomerate or repel each other, and the ability of state-of-the-art quantum-mechanical methods to provide an accurate decription of the geometric and electronic structures of the partially reduced oxide systems as well as reliable oxygen defect formation energies. IntroductionReducible metal oxides are extremely functional solid state compounds exhibiting a rich chemistry related to changes of the metal oxidation state [1]. As complex materials such as surfaces, supported particles and films, porous networks, they play a predominant role in applications in advanced technologies like catalysis, sensors, fuel cells, and microelectronics. Point defects in oxides such as vacancies and interstitials account for the transport properties of ionic solids. Defect sites on oxide supports of metal catalyst particles not only act as anchoring and nucleation centers

show abstract

Section: Structure Relaxation and Electronic Structuresupporting

confidence: 82%

Section: Structure Relaxation and Electronic Structurementioning

confidence: 93%

See 1 more Smart Citation

Oxygen Defects at Reducible Oxide Surfaces: The Example of Ceria and Vanadia

Ganduglia‐Pirovano

2015

Defects at Oxide Surfaces

View full text Add to dashboard Cite

show abstract

“…It is of interest to note that the chemical potential associated with defects has been taken into account in several recent studies concerning metals and metal oxides. [66][67][68] These methods could probably be used for the study of adsorption of organic molecules on Si.…”

Section: Discussionmentioning

confidence: 99%

Thermodynamic factors limiting the preservation of aromaticity of adsorbed organic compounds on Si(100): Example of the pyridine

Coustel

Carniato

Boureau

2011

The Journal of Chemical Physics

View full text Add to dashboard Cite

Using pyridine as an example, a thermodynamic analysis of the low temperatures adsorption of aromatic organic molecules with a N atom on the Si(100) surface is presented. This study is restricted to the case of an equilibrium with the gas phase. Dative attachment which is the only way to preserve aromaticity is the more stable form of adsorbed pyridine in dilute solutions at low temperatures. Two factors limit the domain of stability of dative attachment: repulsive interactions between dative bonds prevent them from being present in concentrated solutions while aromaticity contributes to a decrease in the entropy, which explains the vanishing of dative bonds at high temperatures even in dilute solutions.

show abstract

“…[2][3][4][5] The applied research and industrial focus on catalysis and batteries involving V 2 O 5 has led to a substantial amount of atomic-scale theory studies focusing on the V 2 O 5 bulk [5][6][7][8][9][10][11][12] and its surfaces. [12][13][14][15][16] The bulk of V 2 O 5 has a stacked structure. Previous atomic-scale calculations that were based on densityfunctional theory ͑DFT͒ with the popular semilocal generalized gradient approximations ͑GGAs͒ have often failed in arriving at the experimentally known value of the lattice parameter in the stacking direction of the layers.…”

Section: Introductionmentioning

confidence: 99%

Role of van der Waals bonding in the layered oxideV2O5: First-principles density-functional calculations

Londero

Schröder

2010

Phys. Rev. B

View full text Add to dashboard Cite

Sparse matter is characterized by regions with low electron density and its understanding calls for methods to accurately calculate both the van der Waals ͑vdW͒ interactions and other bonding. Here we present a first-principles density-functional theory ͑DFT͒ study of a layered oxide ͑V 2 O 5 ͒ bulk structure which shows charge voids in between the layers and we highlight the role of the vdW forces in building up material cohesion. The result of previous first-principles studies involving semilocal approximations to the exchangecorrelation functional in DFT gave results in good agreement with experiments for the two in-plane lattice parameters of the unit cell but overestimated the parameter for the stacking direction. To recover the third parameter we include the nonlocal ͑dispersive͒ vdW interactions through the vdW-DF method ͓M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 ͑2004͔͒ testing also various choices of exchange forms. We find that the transferable first-principles vdW-DF calculations stabilizes the bulk structure. The vdW-DF method gives results in fairly good agreement with experiments for all three lattice parameters.

show abstract

Oxygen vacancy formation on clean and hydroxylated low-indexV2O5surfaces: A density functional investigation

Cited by 42 publications

References 41 publications

Oxygen Defects at Reducible Oxide Surfaces: The Example of Ceria and Vanadia

Oxygen Defects at Reducible Oxide Surfaces: The Example of Ceria and Vanadia

Thermodynamic factors limiting the preservation of aromaticity of adsorbed organic compounds on Si(100): Example of the pyridine

Role of van der Waals bonding in the layered oxideV2O5: First-principles density-functional calculations

Contact Info

Product

Resources

About