CDFT-AZ · Development and implementation of new conceptual density functional theory reactivity indexes and its applications to zeolites
6РП — Действия „Мария Кюри“
- Период
- 2007-01-01 → 2008-12-31
- Финансиране от ЕС
- 137 216 €
- Участници
- 1
- Схема
- EIF
Линиите свързват координатора с партньорите.
Накратко на български
Нови методи в квантовата химия ще анализират реактивността на веществата, като например как зеолитите взаимодействат с въглеродния диоксид. Това помага за по-доброто разбиране на катализата и създаването на софтуер за предвиждане на химични реакции.
Кратко обяснение, генерирано от езиков модел по текста на CORDIS. Оригиналът е по-долу.
Цел на проекта
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).
Оригинален текст от CORDIS (на английски).
Участници
- VRIJE UNIVERSITEIT BRUSSEL · BRUXELLESКоординаторБелгия
Връзки
Данни: CORDIS, © Европейски съюз