Project description
Exploring MXenes potential in thermal catalysis
MXenes are a class of advanced materials that have been widely studied for their ability to speed up chemical reactions using electricity or light. However, despite their promising properties, their potential to act as catalysts in heat-driven reactions (thermal catalysis) has received less attention. The ERC-funded DISCOVERY project will further investigate how MXenes’ unique properties, such as the ability to tune their structure, form multimetallic alloys and interact strongly with metals, can boost thermal catalysis. Researchers will use density functional theory calculations and AI tools to predict catalytic behaviour, avoiding traditional trial-and-error approaches. Detailed spectroscopic analysis will enable the team to uncover how MXenes function at the molecular level.
Objective
MXenes were discovered in 2011 and, since then, have attracted attention as electro- and photocatalysts. In contrast, the ideal properties of MXenes as thermal catalysts remain almost unexplored, there being a very limited number of studies. The main reasons for this apparent lack of interest are: i) the shift in catalysis from heat as energy to overcome activation barriers to green electricity or sunlight, ii) the limited number of commercial MXenes and iii) the relative novelty of these materials. However, MXenes offer unique compositional range, structural flexibility and material properties that can make them disruptive catalysts. These properties include: i) prediction of the catalytic properties by DFT calculations, ii) possibility of metal alloying resulting in multimetallic MXenes, iii) absence or presence of surface terminal groups of various elements, including OH, -O- and halides, iv) control of lateral size from 2D to 0D forming MXene dots, v) strong metal support interaction making possible single atom catalysis. The aim of DISCOVERY is fill the current gap, applying MXenes to reactions in which their structure appears to be optimal according to the nature of active sites (Ti-OH or V=O) and DFT predictions (strong CO2 adsorption on surface-free MXenes). Specifically DISCOVERY will study two reaction types characteristic of some active sites such as titanol (alkene epoxidation) and vanadyl (CH4 oxidation to CH3OH and oxidative alkane dehydrogenation) or of metal nanoparticles (hydrogenation of CO2 and N2 and CH4 decomposition to H2 and carbon). DISCOVERY will not be a trial and error check of new catalysts, since it will be led be predictive DFT calculations and artificial intelligence tools. Extensive use of XAS (to monitor the changes in the metal elements during the reaction) and vibrational spectroscopy (detection of reaction intermediates) will shed light on the reaction mechanism.
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.
- natural sciences chemical sciences catalysis photocatalysis
- natural sciences chemical sciences electrochemistry electrolysis
- engineering and technology nanotechnology nano-materials
- natural sciences physical sciences optics spectroscopy
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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)
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HORIZON.1.1 - European Research Council (ERC)
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(opens in new window) ERC-2023-ADG
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46022 Valencia
Spain
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