Project description
Ab initio molecular dynamic simulations fill knowledge gaps in zeolite catalysis
Zeolites are among the most important catalysts in C1 chemistry, including the conversion of CO2, methanol and other carbon compounds into added-value chemicals. They will play an important role in the clean energy transition. Methanol conversions catalysed by zeolites are of particular importance, yet the reaction mechanisms are poorly understood. They have not been considered in the free energy landscape, creating a discrepancy between experiments and calculations. With the support of the Marie Skłodowska-Curie Actions programme, the INTDKIN project aims to study the complete kinetics of methanol conversion in zeolites using ab initio molecular dynamic simulations accelerated with different enhanced sampling methods.
Objective
C1 Chemistry plays a crucial role in providing energy and chemical supplies while meeting environmental requirements, such as carbon neutrality to mitigate global warming and the gradual shift in the supply chain from crude oil to biomass, and other alternative carbon sources. Zeolites, as one kind of important heterogeneous catalysts, create a perfect environment to selectively and effectively convert C1 molecules to chemicals with high economic value, as for instance the transformation of methanol to olefins (MTO) or the methanol carbonylation process. However, the understanding of the reaction mechanisms of these methanol conversions in zeolites is lacking. Up till now the diffusion process of reactants, intermediates, and products in the confined spaces of zeolites has not been considered in the free energy landscape of the catalytic cycle, which leads to a discrepancy between experiments and calculations. Therefore, the proposed integrated diffusion/reaction kinetics model is an essential keystone to understand the high selectivity of zeolites in C1 chemistry. In this project, ab initio molecular dynamic (AIMD) simulations accelerated with different enhanced sampling methods will be employed to study the complete kinetics of methanol conversion in zeolites, including the processes of reactants adsorption/diffusion, reaction, and product diffusion/desorption. This should result in a complete free energy landscape, by which the parameters of zeolites that influence the selectivity of C1 chemistry will be uncovered. The final affinity of this model is to guide the modification, design, and screening of highly effective zeolite catalysts for C1 chemistry in an efficient and adequate manner.
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.
You need to log in or register to use this function
We are sorry... an unexpected error occurred during execution.
You need to be authenticated. Your session might have expired.
Thank you for your feedback. You will soon receive an email to confirm the submission. If you have selected to be notified about the reporting status, you will also be contacted when the reporting status will change.
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.
-
HORIZON.1.2 - Marie Skłodowska-Curie Actions (MSCA)
MAIN PROGRAMME
See all projects funded under this programme
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.
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.
HORIZON-TMA-MSCA-PF-EF - HORIZON TMA MSCA Postdoctoral Fellowships - European Fellowships
See all projects funded under this funding scheme
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.
(opens in new window) HORIZON-MSCA-2022-PF-01
See all projects funded under this callCoordinator
Net EU financial contribution. The sum of money that the participant receives, deducted by the EU contribution to its linked third party. It considers the distribution of the EU financial contribution between direct beneficiaries of the project and other types of participants, like third-party participants.
9000 GENT
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.