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ARRS J1-3028

Multiscale modeling of photocatalytic CO2 reduction with computer intensive simulations (multiPHOCOS)

Principal investigator: Dr. Kopač Drejc


Content description of the project

The overall objective of the proposed project is to study the photocatalytic CO2 hydrogenation to methanol via multi-scale modelling approach. We will systematically employ ab-initio density functional theory (DFT) simulations to model chemical reaction pathway on perovskite-type photocatalytic materials. Next, we will incorporate accurate adsorbate-adsorbate lateral interactions at meso-scale via kinetic Monte Carlo simulations. The results of the theoretical research will be evaluated within a case study, where the modelled photocatalyst will be synthesized and photocatalytic CO2 activation will be experimentally performed. The case study will serve as a confirmation of the accuracy of our multi-scale computer modelling.

The key ingredient for a successful photocatalytic CO2 hydrogenation to methanol is the use of an efficient and optimized catalyst, with superior activity and durability. Since a plethora of various candidate materials and geometries are available, finding a perfect photocatalyst requires a large number of screening experiments to be conducted. With in silico approach, we will study a photocatalytically active material candidates, such as SrTiO3 perovskite surface. We will build on our previous works to reproduce the CO2 reduction reaction pathway mechanism within the photocatalytic process, in which the wavelength of incident light helps in promoting the material activity, by lowering the activation energy barriers of rate-determining steps. We will further study the lateral interactions effect on different levels, moving from short-range to long-range interactions. We will study to what extent the accurate description of lateral interaction affects the catalytic performance, and to what accuracy should the lateral interaction be incorporated to obtain a realistic description of the reaction in experimentally relevant conditions.

Lastly, the case study in collaboration with Jozef Stefan Institute will serve as a validation of the theoretical modelling, while providing experimental correlations between the catalyst structure and performance. The promising catalysts will be synthesized using precise synthetic control over the exposed crystal facets and terminations. The characterization will confirm the similarity of the synthesized catalyst and the modelled one, while photocatalytic experiments will provide experimental catalytic activity and selectivity. Comparing different kMC simulations results will give us a direct evidence of the accuracy of lateral interaction that is experimentally relevant. Furthermore, comparison with the experimental results, in particular energetics, will serve as an indication of how precise the DFT methodology is for our modelled reaction.


Basic information on funding

The project is co-financed by ARRS with 1.172 annual hours of price class C for a period of 3 years. Funding starts on November 1, 2021.


Project phases and their realization

Bibliographic references, which were produced in the scope of this project

First publications and planned for year 2022.


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