Adsorption of hydrogen on metal surfaces: DFT, Monte Carlo simulations and percolation.

ELIZABETH DEL VALLE GÓMEZ; DANIEL LINARES; AMAYA-RONCANCIO, SEBASTIÁN; M. C. GIMÉNEZ; LUCÍA B. AVALLE

Buenos Aires

Congreso; Humboldt Colloquium. Shaping the Future of German-Argentinian Scientific Cooperation - The Role of Curiosity-Driven Research.; 2018

Fundación Alexander von Humdbolt

Monte Carlo simulations can be applied to a wide variety of topics.I will show some examples like adsorption of particles on surfaces,nanowires and nanoparticles.By means of Monte Carlo simulations and a lattice model, the adsorption of particles on surfaces was studied. Some real systems were modeled, such adsorption of silver on gold surfaces, or different combinations of metals as adsorbate and substrate. On the other hand, some idealized systems of monomers and dimers adsorbed on different kinds of surfaces were simulated and the percolation properties were studied.Another application of Monte Carlo simulations were the study of nanowires and nanoparticles of several metals and alloys.Ab-initio calculations were employed to study systems related to sutainable energies, like fueel cells and Lithium-ion batteries. A combination of ab-initio with Monte Carlo methodsare also employed to study hydrogen adsorption on metal surfaces.