MOFdynamics · Investigating metal-organic frameworks using excited-state dynamics and theoretical spectroscopy
Horizon 2020 — Marie Skłodowska-Curie Actions
- Duration
- 2018-09-01 → 2021-03-02
- EU contribution
- €187,420
- Participants
- 1
- Scheme
- MSCA-IF-EF-ST
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Results in brief
Investigating metal-organic frameworks using excited-state dynamics and theoretical spectroscopy
The Marie Sklodowska-Curie Individual Fellowship "MOFdynamics", EU project contract No. 798196, was dedicated to the objective of developing a powerful computational framework for the large-scale description and characterization of spectroscopic properties of solid-state materials. State-of-the-art synthetic approaches enable such a versatile and flexible design of porous materials that the number of hypothetically possible systems is limitless. The immense versatility has led to various application fields of porous materials including for example luminescent sensing, optoelectronics and photocatalysis. Finding the optimal and best-suited material for such applications is challenging as explicit synthesis and experimental characterization of spectroscopic properties are too demanding to explore the huge dimensions of compound space, highlighting the need for computational large-scale screening approaches. Theoretical and computational approaches therefore have to be designed in such a way that they enable an adequate balance of sufficient accuracy and high efficiency: Aiming for large-scale applications, program packages suitable for high-performance computing have been established and remain a major focus of current research. Furthermore, the development of open-access materials databases and corresponding data management tools have become crucial to advance materials discovery. The CP2K molecular dynamics code is one of the most used electronic-structure codes for high-performance computing worldwide. Being an open source and freely accessible software package, CP2K promotes dissemination of new method developments, enabling easy and rapid adoption by other research groups. The objective of the MOFdynamics project was to extend the tool set of CP2K by developing an efficient and pioneering computational methodology to calculate excited-state properties of solid-state materials. As a second objective, the novel method developments were applied exploiting existing databases for porous materials and investigating the two classes of covalent and metal organic frameworks.
Data: CORDIS, © European Union
Project objective
The success of metal-organic frameworks (MOFs) is rooted in their structural flexibility enabling limitless possibilities for topology design and applicability. An exhaustive synthesis for potential candidate screening is however tedious and inefficient with regard to material consumption and human resources. Theoretical approaches have thus become indispensable for the simulation and prediction of electronic and structural properties.With the project ''MOFdynamics'', we will make a contribution to theoretical structure modeling which will complement experimental research on MOF design. Our proposed computational approach will enable to perform excited-state molecular dynamics simulations and to calculate X-ray absorption as well as fluorescence spectra for solid-state materials, in particular MOFs. Its innovative capacity and the anticipated impact originate from combining the essential ingredients for efficient structure modeling: The treatment of the porous solids is based on periodic boundary conditions. Density functional theory in combination with hybrid functionals is employed for the description of excited states representing the most adequate electronic-structure model. Large-scale applications are made feasible by exploiting advanced computational and technical procedures for high-performance computing. To this concern, the novel developments will be implemented in the CP2K program package and applied for efficient structural characterization and analysis of experimentally synthesized MOFs. ''MOFdynamics'' will advance computational tools for state-of-the-art research within the interdisciplinary field of quantum chemistry, solid-state physics and materials science. Its contributions will pave the way for a comprehensive theoretical treatment of recent progress in X-ray spectroscopy. Being implemented in a freely available software package, the proposed research represents a significant added value to the community and European excellence.
Original text from CORDIS.
Participants
- UNIVERSITAT ZURICH · ZurichCoordinatorSwitzerland
Links
Data: CORDIS, © European Union