Objective
The goal of this project is to develop and implement a new methodology in the framework of the conceptual density functional theory (DFT) and its application to chemical reactivity, with special interest to zeolites. The central quantities of conceptual DFT are the response functions. A fundamental problem arises implementing these functions, particularly the question whether energy is differentiable with respect to the number of electrons.
An alternative way to evaluate these properties is using analytical, approximate expressions of the Hohenberg-Kohn universal density functional and the hardness kernel. This method may be the future, but the accurate determination of the hardness kernel remains a problem. This project intends to be the first pioneer attempt to look for a universal density functional, yielding the cheapest and more accurate values of local hardness and global hardness. But all these developments of conceptual DFT will be only meaningful, if they can explain or predict experimental results. Thu s, one of the aims of this proposal is the application of this methodology to improve the understanding of zeolite catalysis, which results essential in Materials Science.
The chemisorption of CO2, transforming into carbonate species upon reaction with lattice oxygens, is a probe for basicity. The DFT-based reactivity indexes are a useful tool to rationalize this issue. The present proposal will improve the European research community in three aspects. First of all, the creation of the first universal conceptual DFT program, that will become a useful tool to predict the chemical reactivity in many areas such as Organic and Inorganic Chemistry (thematic priority 3). Secondly, it will lead to a better understanding of the basicity of zeolites and the chemisorption of CO2, transforming into carbonate species (thematic priority 6). And third, this proposal will enhance the collaboration between theoretical and experimental research groups (R. Schoonheydt).
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 inorganic chemistry inorganic compounds
- natural sciences chemical sciences catalysis
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Keywords
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
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.
FP6-2004-MOBILITY-5
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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
BRUSSELS
Belgium
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.