Now showing items 1-5 of 5

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      Improving the activity of gold nanoparticles for the water-gas shift reaction using TiO2–Y2O3: an example of catalyst design  [Article]

      Plata Ramos, José Javier; Romero Sarria, Francisca; Amaya Suárez, Javier; Márquez Cruz, Antonio Marcial; Laguna Espitia, Oscar Hernando; Odriozola Gordón, José Antonio; Fernández Sanz, Javier (The Royal Society of Chemistry, 2018)
      In the last ten years, there has been an acceleration in the pace at which new catalysts for the watergas shift reaction are designed and synthesized. Pt-based catalysts remain the best solution when only activity is ...
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      Molecular-dynamics simulations of liquid aluminum oxide  [Article]

      San Miguel Barrera, Miguel Ángel; Fernández Sanz, Javier; Álvarez, Luis Javier; Odriozola Gordón, José Antonio (American Physical Society, 1998)
      The total and partial radial distribution functions g(r) and the corresponding structure factors S(q) were calculated based on molecular-dynamics simulations in the microcanonical ensemble of liquid aluminum oxide. The ...
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      Molecular-dynamics simulations of premelting processes in Cr2O3  [Article]

      San Miguel Barrera, Miguel Ángel; Fernández Sanz, Javier; Álvarez, Luis Javier; Odriozola Gordón, José Antonio (American Physical Society, 1998)
      Molecular-dynamics simulations of the (0001) surface Of Cr2O3 were carried out in the [300-2800 K] range of temperatures using a classical Pauling-type pair potential. The analysis of the structural data shows a strong ...
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      Surface oxygen vacancies in gold based catalysts for CO oxidation  [Article]

      Romero Sarria, Francisca; Plata Ramos, José Javier; Laguna Espitia, Oscar Hernando; Márquez Cruz, Antonio Marcial; Centeno Gallego, Miguel Ángel; Fernández Sanz, Javier; Odriozola Gordón, José Antonio (RSC Publishing, 2014)
      Experimental catalytic activity measurements, Diffuse Reflectance Infrared Fourier Spectroscopy, and Density Functional Theory calculations are used to investigate the role and dynamics of surface oxygen vacancies in the ...
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      Surface structure of cubic aluminum oxide  [Article]

      Álvarez, Luis Javier; León, Luis Eduardo; Fernández Sanz, Javier; Capitán, María José; Odriozola Gordón, José Antonio (American Institute of Physics Publising LLC, 1994)
      Molecular-dynamics simulations using a Pauling type pairwise potential have been carried out in order to study the structure of the surface of γ-Al2O3. Starting from an ideal (100) face, a reconstruction process occurs in ...