Understanding and Optimising Alkali Species in Heterogeneous Catalysis for Sustainable Fuels Production using Operando X-ray Spectroscopy
Lead Research Organisation:
Loughborough University
Department Name: Chemistry
Abstract
New heterogeneous catalysts, which are compounds that increase the rate and selectivity of a chemical reaction, are required for the transition to net-zero carbon society. A key challenge is that many catalysts are reliant on rare and expensive elements, holding back the implementation of important technologies. Yet, it has long been known that Earth abundant and affordable alkali and alkaline-earth species, such as potassium and calcium, very effectively improve the performance of catalysts or are effective catalysts in their own right. However, our understanding of how these species work and their structure within catalysts is limited. While significant work has been performed on model systems, this has yet to be translated to materials that can be applied in catalytic processes. Consequently, it is difficult to optimize and maximize the potential of these elements in producing more sustainable and affordable catalysts.
The project makes use of advanced X-ray spectroscopic techniques, in conjunction with simulation, to directly characterize potassium and calcium species in catalysts for two important reactions in the production of sustainable fuels; (i) reverse water-gas shift reactions to enable carbon dioxide utilization, and (ii) coupling of bioderived alcohols to produce valuable long chain products. An important objective will be to employ X-ray spectroscopies to study the nature of potassium and calcium as the catalyst functions, under realistic reaction temperature and gas conditions. This is referred to as operando spectroscopy and provides direct evidence of what species influence catalyst performance. Combined with computer simulations of how these species promote reactions by changing their fundamental mechanism, the findings will correlate potassium or calcium speciation with performance and inform catalyst design. While established for transition metals, these approaches are underutilised for alkali species and require methodological and technological developments to achieve success. Finally, given the limited application of X-ray spectroscopies to understanding alkali and alkaline-earth specs, interpretation of data is challenging due to a lack of prior literature or databases, so we will use simulation of these spectroscopies to rationally understand the data and maximize our interpretation of results.
Through a combination of catalyst synthesis, testing, X-ray spectroscopy, and computer simulations, we will rationally understand evolving structure function relationships of potassium and calcium in important net-zero enabling reactions. These results will benefit those wishing to optimize these specific catalysts in addition to those working on any catalysts system influenced by alkali or alkaline-earth species, including electro-catalysis for green hydrogen production, ammonia synthesis and catalytic oxidation for clean air applications. Beneficiaries include academics, industrial manufacturers and users of catalysts. The project will highlight the potential of X-ray spectroscopies to gain understanding of alkali and alkaline-earth species across various other functional materials including batteries and photovoltaics. Finaly, central facilities and synchrotron scientists will benefit from the methodologies developed to study and understand the spectra of group 1 and 2 elements under non-ambient conditions. Our project will form a vibrant community that combines simulation of fundamental processes (i.e kinetics and adsorption) and X-ray spectra themselves to enable complex operando experiments at challenging energies and edges.
The project makes use of advanced X-ray spectroscopic techniques, in conjunction with simulation, to directly characterize potassium and calcium species in catalysts for two important reactions in the production of sustainable fuels; (i) reverse water-gas shift reactions to enable carbon dioxide utilization, and (ii) coupling of bioderived alcohols to produce valuable long chain products. An important objective will be to employ X-ray spectroscopies to study the nature of potassium and calcium as the catalyst functions, under realistic reaction temperature and gas conditions. This is referred to as operando spectroscopy and provides direct evidence of what species influence catalyst performance. Combined with computer simulations of how these species promote reactions by changing their fundamental mechanism, the findings will correlate potassium or calcium speciation with performance and inform catalyst design. While established for transition metals, these approaches are underutilised for alkali species and require methodological and technological developments to achieve success. Finally, given the limited application of X-ray spectroscopies to understanding alkali and alkaline-earth specs, interpretation of data is challenging due to a lack of prior literature or databases, so we will use simulation of these spectroscopies to rationally understand the data and maximize our interpretation of results.
Through a combination of catalyst synthesis, testing, X-ray spectroscopy, and computer simulations, we will rationally understand evolving structure function relationships of potassium and calcium in important net-zero enabling reactions. These results will benefit those wishing to optimize these specific catalysts in addition to those working on any catalysts system influenced by alkali or alkaline-earth species, including electro-catalysis for green hydrogen production, ammonia synthesis and catalytic oxidation for clean air applications. Beneficiaries include academics, industrial manufacturers and users of catalysts. The project will highlight the potential of X-ray spectroscopies to gain understanding of alkali and alkaline-earth species across various other functional materials including batteries and photovoltaics. Finaly, central facilities and synchrotron scientists will benefit from the methodologies developed to study and understand the spectra of group 1 and 2 elements under non-ambient conditions. Our project will form a vibrant community that combines simulation of fundamental processes (i.e kinetics and adsorption) and X-ray spectra themselves to enable complex operando experiments at challenging energies and edges.
