Objective
To process oil containing large amount of sulfur compounds and to fulfill stricter and stricter pollution norms, a new generation of transition metal sulfides (TMS) catalysts for hydrodesulfurization (HDS) is needed to get better performances for activity, poison resistance and selectivity. Although we have already some knowledge on HDS chemistry we do not understand all the controlling mechanisms steps in heterogeneous HDS catalysis.
First principle quantum chemical calculations with Density Functional Theory (DFT) will be applied to model the TMS catalyst-reactants systems. DFT allows us to a qualitative and quantitative approach. It is now possible to obtain accurate results for structures and energies. Based on this informations reaction paths can be investigate and compare to experiments.
The main objective is to acquire a thorough understanding in order to help for the design of new HDS catalysts.
Fields of science
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques.
Call for proposal
Data not availableFunding Scheme
RGI - Research grants (individual fellowships)Coordinator
5600 MB Eindhoven
Netherlands