Objective
"The experimental techniques in the field of Surface Science are under constant upgrade according to the increasing complexity of the systems under study. Experimental developments would benefit from an improvement in their theoretical counterparts. I have wide expertise in the development of theoretical methods for the quantitative structural optimisation of surfaces using Low-Energy Electron Diffraction (LEED). My background also covers the use of Density Functional Theory (DFT) methods applied to the study of atomic structure and physical chemistry in surfaces. In the proposed research, I intend to tackle problems integrating these two areas of expertise. I will describe electron multiple scattering in surfaces under different approximations, making the formalism efficient for nanoscaled adsorbates. On the other hand, typical strategies used in DFT codes often use steepest-descent-based methods to locate total energy minima (equilibrium structures) and saddle points (transition states), which tend to stagnate at local energy minima in the configuration space. I will apply global search methods within DFT, inspired by the electron diffraction techniques I am familiar with, as well as by other areas of knowledge where optimisation techniques are more developed. I will also make use of DFT calculations to study chemical processes on metallic surfaces, focusing in those aimed at the reduction of polluting gas emissions, such as reduction of NOx species. I will attempt a more realistic modelling of the catalytic properties of the surfaces, paying special attention to the effect of defects and surface partial oxidation on the reactivity. An accurate sampling of the configuration space will be key here."
Fields of science (EuroSciVoc)
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
- natural sciences chemical sciences electrochemistry electrolysis
- natural sciences chemical sciences catalysis
- natural sciences chemical sciences physical chemistry
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Programme(s)
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Topic(s)
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Call for proposal
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
FP7-PEOPLE-2010-RG
See other projects for this call
Funding Scheme
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Coordinator
20018 Donostia San Sebastian
Spain
The total costs incurred by this organisation to participate in the project, including direct and indirect costs. This amount is a subset of the overall project budget.