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Showing 1–6 of 6 results
Advanced filters: Author: "Roger Rousseau" Clear advanced filters

  • The structure of water around Brønsted acid sites in zeolites is shown to influence their catalytic activity. Here the authors shed light on confinement effects in different pores zeolites/water interfaces acidic strength by means of ab-initio molecular dynamics and enhanced sampling metadynamics techniques.

    • Emanuele Grifoni
    • GiovanniMaria Piccini
    • Michele Parrinello
    ResearchOpen Access
    Nature Communications
    Volume: 12, P: 1-9

  • Computational investigation of heterogeneous catalytic systems is fundamentally important. Here, the authors show that, under reaction conditions, reactant-induced structural changes in ceria-supported gold nanoparticle catalysts lead to the dynamic formation of single-atom catalytic sites at the interface.

    • Yang-Gang Wang
    • Donghai Mei
    • Roger Rousseau
    ResearchOpen Access
    Nature Communications
    Volume: 6, P: 1-8

  • Multiscale modelling provides atomic-level insights into how oxygen vacancy defect nucleation leads to the formation of the visible light photocatalyst black titania.

    • Vassiliki-Alexandra Glezakou
    • Roger Rousseau
    News & Views
    Nature Materials
    Volume: 17, P: 856-857

  • Reducible oxides are tunable, multifunctional materials used in many applications, particularly in catalysis; their attractive properties arise from their interacting charge carriers, complex electronic structure and propensity to form mobile defects. This Review surveys theoretical methods to model and understand reducible oxides, using TiO2 as a prototypical example.

    • Roger Rousseau
    • Vassiliki-Alexandra Glezakou
    • Annabella Selloni
    Reviews
    Nature Reviews Materials
    Volume: 5, P: 460-475