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Heterogeneous charge-transfer studied by ab initio quantum chemical methods: Application to processes at electrodes and scanning tunnelling images


Electron transfer (ET) is no doubt the essential ingredient of all electrochemical processes and of the related technological applications, fuel cells among them. ET is also at the heart of scanning tunnelling microscopy (STM). Nowadays STM provides one of the few instruments permitting one to handle matter at the nanoscopic scale. Recently, the group at the host institution has shown that it is possible to approach ET at an electrode from a pure ab initio viewpoint and with explicit inclusion of the external electric field. The main goal of the present project is precisely to continue this exciting research field thus contributing to build up new and more accurate models of heterogeneous ET reactions. The ET model developed by the host institution and already applied to the oxidation of halides at a metal anode will be extended to the study of other systems in electrochemical environment involving simultaneously and explicitly uniform and non uniform electric field and solvent effects. A new and original point will concern the application of the present ab initio ET model to the prediction of STM images. The result will be a completely new ab initio approach to STM including explicitly the external bias voltage and taking into account the chemical nature of surface and tip simultaneously. It is expected that the development of the research project outlined above will have consequences for several scientific fields but also will result in a tremendous gain of expertise by the applicant. The applicant with a strong background in theoretical photochemistry and in the application of ab initio methods to the study of mechanistic organic photochemistry will build up considerably on her experience of quantum chemistry by extending her knowledge to the field of solid state physics and chemistry both in a general sense and in all technical aspects.

Field of science

  • /natural sciences/chemical sciences/electrochemistry/electrolysis
  • /engineering and technology/environmental engineering/energy and fuels/fuel cell
  • /natural sciences/chemical sciences/physical chemistry/photochemistry
  • /natural sciences/chemical sciences/physical chemistry/quantum chemistry
  • /natural sciences/physical sciences/condensed matter physics/solid-state physics

Call for proposal

See other projects for this call

Funding Scheme

EIF - Marie Curie actions-Intra-European Fellowships


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