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Water on Titanium Dioxide Surface: A Revisiting by Reactive Molecular Dynamics Simulations

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Topotactic Oxidation of Ramsdellite-Type Li0.5TiO2, a New Polymorph of Titanium Dioxide: TiO2(R)

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Chemistry of and on TiO2-anatase surfaces by DFT calculations: a partial review

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New hollandite oxides: TiO2(H) and K0.06TiO2

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TiO2(B) a new form of titanium dioxide and the potassium octatitanate K2Ti8O17

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The structure of the p(√3 × √3)R30° bilayer of D2O on Ru(001)

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Ultrathin (001) and (100) TiO2(B) sheets: Surface reactivity and structural properties

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A divide-and-conquer/cellular-decomposition framework for million-to-billion atom simulations of chemical reactions

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Effects of morphology on surface hydroxyl concentration: a DFT comparison of anatase–TiO2 and γ-alumina catalytic supports

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Nanostructured TiO2(B): the effect of size and shape on anode properties for Li-ion batteries

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A review and recent developments in photocatalytic water-splitting using TiO2 for hydrogen production

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First-principles study of structural, electronic, and optical properties of the rutile TiO2(011)-2×1 surface

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The interaction of water with solid surfaces: fundamental aspects revisited

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The surface science of titanium dioxide

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Lithium Insertion in Nanostructured TiO 2 (B) Architectures

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Surface Science Studies of the Photoactivation of TiO 2 New Photochemical Processes

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Titanium Dioxide Crystals with Tailored Facets

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Theoretical Studies on Anatase and Less Common TiO2Phases: Bulk, Surfaces, and Nanomaterials

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Structural Characteristics and Mechanical and Thermodynamic Properties of Nanocrystalline TiO2

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Surface Structures of Rutile TiO2 (011)

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ReaxFF: A Reactive Force Field for Hydrocarbons

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Reactivity of Anatase TiO2 Nanoparticles: The Role of the Minority (001) Surface

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Density Functional Theory Study of Formic Acid Adsorption on Anatase TiO2(001): Geometries, Energetics, and Effects of Coverage, Hydration, and Reconstruction

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Exploration of the Conformational and Reactive Dynamics of Glycine and Diglycine on TiO2: Computational Investigations in the Gas Phase and in Solution

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ReaxFF Reactive Force Field Study of the Dissociation of Water on Titania Surfaces

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ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

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Enhanced Photocatalytic Activity in Anatase/TiO2(B) Core−Shell Nanofiber

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Nucleation and Growth of 1D Water Clusters on Rutile TiO2(011)-2×1

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Development of a ReaxFF Reactive Force Field for Titanium Dioxide/Water Systems

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Mechanisms of Oriented Attachment of TiO2 Nanocrystals in Vacuum and Humid Environments: Reactive Molecular Dynamics

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Electrochemical Photolysis of Water at a Semiconductor Electrode

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Anatase TiO2 single crystals with a large percentage of reactive facets

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Water clustering on nanostructured iron oxide films

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Anatase shows its reactive side

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A molecular perspective of water at metal interfaces

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Green energy storage materials: Nanostructured TiO2 and Sn-based anodes for lithium-ion batteries

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A shortcut for evaluating activities of TiO2 facets: water dissociative chemisorption on TiO2-B (100) and (001)

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Hydroxylation of TiO2-B: insights from density functional calculations

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Titania-water interactions: a review of theoretical studies

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Crystal facet engineering of semiconductor photocatalysts: motivations, advances and unique properties

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Single-crystalline and reactive facets exposed anatase TiO2 nanofibers with enhanced photocatalytic properties

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Carbon heterogeneous surface modification on a mesoporous TiO2-supported catalyst and its enhanced hydrodesulfurization performance

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Recent progress in biomedical applications of titanium dioxide

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Nucleation-Limited Dewetting of Ice Films on Pt(111)

inferredcites →https://doi.org/10.1103/physrevlett.101.136102openalex-snapshot

Manipulation and Control of Hydrogen Bond Dynamics in Absorbed Ice Nanoclusters

inferredcites →https://doi.org/10.1103/physrevlett.101.185501openalex-snapshot

Geometric Structure of TiO2(011)(2×1)

inferredcites →https://doi.org/10.1103/physrevlett.105.026102openalex-snapshot

Pentagons and Heptagons in the First Water Layer on Pt(111)

inferredcites →https://doi.org/10.1103/physrevlett.80.762openalex-snapshot

Mixed Dissociative and Molecular Adsorption of Water on the Rutile (110) Surface

inferredcites →https://doi.org/10.1103/physrevlett.93.086105openalex-snapshot

Molecular Chemisorption as the Theoretically Preferred Pathway for Water Adsorption on Ideal Rutile TiO2(110)

inferredcites →https://doi.org/10.1103/physrevlett.96.036105openalex-snapshot

Anisotropic Water Chain Growth on Cu(110) Observed with Scanning Tunneling Microscopy

inferredcites →https://doi.org/10.1103/physrevlett.99.148303openalex-snapshot

Dynamic Transition in the Structure of an Energetic Crystal during Chemical Reactions at Shock Front Prior to Detonation

inferredcites →https://doi.org/10.1126/science.1065483openalex-snapshot

Partial Dissociation of Water on Ru(0001)

inferredcites →https://doi.org/10.1146/annurev-matsci-071312-121610openalex-snapshot

Reactive Potentials for Advanced Atomistic Simulations

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Molecular dynamics simulations of the interactions between TiO 2 nanoparticles and water with Na + and Cl − , methanol, and formic acid using a reactive force field

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