List of Project Topics 4th Call

If you are interested in applying for a I2:ICIQ Impulsion Fellowship to work on one of the project topics, please contact the main supervisor(s) and the project manager (info@iciq-impulsion.eu).

Reference:
ICIQ-CAT-2110

Name of the hosting group(s) & Group Leader(s):
Prof. Arjan W. Kleij – Prof. Julio Lloret-Fillol

Project Title:
Repurposing plastic waste by catalytic upgrading to new monomers and small molecules

Description:
Our society is facing imminent challenges in relation to the undesired end-of-life disposal of plastic waste in our environment causing health issues and disrupting the natural balance of various eco-systems. The reuse of the atomic building units of the polymeric ingredients of these plastics offer massive potential to design new circular value chains through which more sustainable chemical production can be realized. This project aims to uncover novel catalytic methods to repurpose selected types of polymers into synthetic building blocks for the polymer industry and fine chemical production. In particular, polyesters and polycarbonates are scrutinized to serve as illustrative examples of using catalysis as a key enabling technology to recycle plastic waste into value-added chemicals based on sustainability metrics and the principles of green chemistry.

Reference:
ICIQ-CAT-2111

Name of the hosting group(s) & Group Leader(s):
Prof. Marcos García-Suero – Prof. Pablo Ballester

Project Title:
Next-generation chemical synthesis by means of supramolecular catalysis

Description:

The invention of new catalytic approaches for the site-selective modification of molecules is of high interest across the chemical, pharmaceutical and materials sectors. Herein, we propose to invent a new strategy to unveil previously elusive transformations using the combination of transition-metal-catalysts and bespoke supramolecular vessels. In particular, the project ambitions to discover novel site-selective C–H and C–C bond functionalizations in simple and complex molecules that are not possible to achieve by current approaches.

Reference:
ICIQ-CAT-2112

Name of the hosting group(s) & Group Leader(s):
Prof. Feliu Maseras

Project Title:
Computational sustainable catalysis

Description:
The increasing societal need for a cleaner environment leads to a demand for sustainability, a challenge that must be met by the chemical industry. There is a wide variety of initiatives to increase sustainability, and this research project aims to address a selection of them from the point of view of computational chemistry. A number of strategies have emerged in the last decades that expand the range of available reactions. Among them, the project intends to address photocatalysis and cooperative catalysis. Progress towards a more sustainable chemistry is not limited to new reaction strategies, but can also involve changes of the paradigm as is the case of mechanochemistry or host-guest catalysis.

Reference:
ICIQ-CAT-2113

Name of the hosting group(s) & Group Leader(s):
Dr. Mónica H. Pérez-Temprano 

Project Title:
Novel approaches for C–H functionalization by 3d transition-metal catalysts

Description:
The aim of this project is to enhance the synthetic toolkit of site-selective C–H functionalization processes by unlocking disruptive and versatile bond-forming reactions using first-row metal catalytic systems and readily available starting materials.
We are looking for creative and highly motivated candidates, with strong synthetic background, eager to exploit the mechanism-driven strategies of the Pérez-Temprano group.

Reference:
ICIQ-CAT-2114

Name of the hosting group(s) & Group Leader(s):
Prof. J. R. Galan-Mascaros 

Project Title:
Low-temperature electrocatalytic ammonia production from dinitrogen and water

Description:
This project aims to develop new heterogeneous electrocatalysts from tailor-made metal-complexes designed to mimic the functionality of the active metal ensembles of the nitrogenase enzyme. Homogeneous catalysts able to activate N₂ will be incorporated into carbonaceous, conducting frameworks for their implementation onto electrodes via soli-state synthetic protocols. Electrochemical ammonia production from dinitrogen, using water as source of protons and electrons, will be studied as a function of catalyst structure and working conditions. An NMR-based protocol will be established to confirm and quantify ammonia electroproduction, based on most recent literature. The results will be analyzed at the molecular level, looking for correlations between structure and function, with the aim to establish mechanistic considerations to identify the genuine electrocatalytic cycle(s).

Reference:
ICIQ-CAT-2115

Name of the hosting group(s) & Group Leader(s):
Prof. Arjan W. Kleij 

Project Title:
Advancing Dual Co/Photocatalysis in Stereocontrolled Synthesis

Description:
Transition metal chemistry displays a rich versatility in synthetic chemistry allowing to efficiently forge the formation of carbon-carbon and carbon-heteroatom bonds. However, most often expensive and endangered metals (such as Ir, Rh and Pd) are required, which are non-desired from a sustainability point of view. Recent developments in dual metal/photocatalysis (PC) have demonstrated that new reactivity patterns can be designed that provide suitable and effective alternatives to classical noble metal catalysis. In this project, we will further advance recently discovered Co/PC dual catalysis as an attractive approach for the creation of densely substituted stereocenters while taking advantage over our in-house attained knowledge in the area of decarboxylative cross-coupling reactions. The ultimate goal will be to devise asymmetric variants of these processes to prepare otherwise elusive compounds featuring quaternary carbon centers being relevant in the context of natural product synthesis.

Reference:
ICIQ-CAT-2116

Name of the hosting group(s) & Group Leader(s):
Prof. Pablo Ballester

Project Title:
Supramolecular approaches to control reactivity and selectivity in chemical reactions

Description:
Encapsulation of molecules in confined spaces provokes differences on the physical and chemical properties of the bound molecular entities compared to the same molecules in the bulk solution. These differences can alter the reactivity of the encapsulated molecules or the typical course/rate of chemical reactions.
We propose the synthesis of supramolecular containers based on calix[4]pyrrole and/or resorcinarene scaffolds with and without metal centers to be used as reactor vessels in supramolecular approaches to catalyze chemical reactions and to stabilize reactive compounds. We expect to control the reactivity and selectivity in a range of chemical transformations such as inter- and intramolecular Diels-Alder reactions or 1,3-dipolar cycloadditions.
Prof. Ballester is completely open to alternative project proposals related to the use of supramolecular synthetic receptors in the area of chemical catalysis. Ambitious project proposals from highly talented and motivated post-doctoral researchers with strong background in supramolecular chemistry and catalysis will be appreciated.

Reference:
ICIQ-CAT-2117

Name of the hosting group(s) & Group Leader(s):
Prof. Ruben Martin

Project Title:
New strategies to molecule assembly via functionalization of chemical feedstocks

Description:
The project will tackle the functionalization of chemical feedstocks such as (un)saturated hydrocarbons, aliphatic alcohols or aliphatic amines and their conversion into added-value chemicals by means of metal-catalyzed activation of particularly strong sigma sp3 C–H, C–O or C–N bonds. The successful candidate will be responsible for conducting research directed to the development of innovative solutions to complex chemistry problems with the goal of enabling access to novel chemical space and eventually translating these innovations in the context of late-stage functionalization of advanced synthetic intermediates.

Reference:
ICIQ-EN-2110

Name of the hosting group(s) & Group Leader(s):
Dr. Elisabet Romero

Project Title:
Design of Bio-Inspired Systems for Solar Energy Conversion to Fuel

Description:
The motivation for this Project is the need to face the global challenge of achieving a renewable energy supply towards a sustainable future.
The candidate will develop a new generation of solar-energy conversion systems based on the design principles of Photosynthesis, the most advanced one being the utilization of coherence (Romero, Nature, 2017).
The work will consist on the design, construction, and investigation of chromophore-protein assemblies capable to perform efficient and ultrafast energy and electron transfer processes.
The static and dynamic properties of these assemblies will be studied by several methods, with a strong focus on spectroscopic techniques [time-resolved: Two-Dimensional Electronic Spectroscopy (2DES), Transient Absorption, Time-correlated Single Photon Counting (TCSPC); steady-state: Absorption, Fluorescence, Linear and Circular Dichroism, Stark, Raman, FTIR, Fluorescence Line-Narrowing].
The optimized systems will be integrated into solar cells to generate electricity and, later coupled to catalysts (developed by collaborators) to achieve cost-effective solar-energy conversion to fuel.

Reference:
ICIQ-EN-2111

Name of the hosting group(s) & Group Leader(s):
Dr. Elisabet Romero

Project Title:
The Role of Coherence in Enhancing the Efficiency of Photosynthesis

Description:
Photosynthesis is the biological process whereby the Sun´s energy is collected and stored by a series of events that convert this energy into the biochemical energy needed to power life. During the last decade, growing evidence points to the key role of coherence in determining the high efficiency of light harvesting and charge separation in Photosynthesis owing to the fact that coherence provides directionality, speed and efficiency to energy and electron transfer processes.
Within this Project, the Postdoctoral researcher will address the question: “Is Photosynthesis utilizing coherence to achieve its amazing efficiency?” by investigating light harvesting and charge separation processes in a series of natural and genetically-modified photosynthetic complexes.
The static and dynamic properties of these complexes will be studied by spectroscopic techniques [time-resolved: Two-Dimensional Electronic Spectroscopy (2DES), Transient Absorption, Time-correlated Single Photon Counting (TCSPC); steady-state: Absorption, Fluorescence, Linear and Circular Dichroism, Stark, Raman, FTIR, Fluorescence Line-Narrowing].

Reference:
ICIQ-EN-2112

Name of the hosting group(s) & Group Leader(s):
Prof. Antoni Llobet

Project Title:
Light driven molecular redox catalysis with anchored catalysts

Description:
The research work to be developed is framed within the field of light induced redox catalysis with MOLECULAR transition metal complexes with a special focus on the water oxidation and CO2 reduction processes.
The overall objective is to develop powerful MOLECULAR catalysts that can be anchored on photoanodes and photocathodes to improve their overall performance. The final goal is to build a photoelectrochemical cell for the generation of solar fuels.

Reference:
ICIQ-EN-2113

Name of the hosting group(s) & Group Leader(s):
Prof. Núria López

Project Title:
Machine Learning applied to oxides in advanced renewable energy processes

Description:
Oxide and oxide derived materials play a key role in advanced (photo)electrochemical processes aimed at converting CO₂ or N₂ to useful chemicals and fuels in a sustainable manner. The project will employ advanced computational techniques based on Density Functional Theory coupled to Machine Learning algorithms to identify new catalytic materials.

Reference:
ICIQ-EN-2114

Name of the hosting group(s) & Group Leader(s):
Prof. Julio Lloret-Fillol

Project Title:
New rational designed catalysts for CO₂ reduction

Description:

CO₂ electroreduction could be improved by applying and combining conceptualized strategies to overcome catalytic bottlenecks. In this regard, the research project will focus on developing new catalysts based on molecular coordination complexes based on 1st row transition metals for the photo- or electrocatalytic CO₂ reduction. We will pursue selective CO₂ reduction products belong 2 electron reduction processes.

We will rationally design catalysts and study the operative mechanism in detail under operando conditions. The CO₂ reduction mechanism will be studied by electrochemistry, impedance spectroscopy, spectroelectrochemistry, and advanced spectroscopy (See example of studies J. Am. Chem. Soc. 2020, 142, 120 and Nat. Chem 2021, DOI: 10.1038/s41557-021-00702-5). Experimental data will be complemented by computational studies.

The best performing catalysts will be studied supported in gas diffusion layers under current densities relevant for industry using flow cells.