NANOCO2RE · Nanocrystals for CO2 Reduction
Horizon 2020 — Marie Skłodowska-Curie Actions
- Duration
- 2020-09-15 → 2022-09-14
- EU contribution
- €191,149
- Participants
- 1
- Scheme
- MSCA-IF
Lines connect the coordinator with its partners.
Results in brief
Nanocrystals for CO2 Reduction
Numerous challenges in Europe are intimately related to the exploitation of foreign, currently non-renewable, and polluting energy resources. A well-known example lies in the use of petrol and methane as fuels in engines and heating systems. Europe is largely dependent on foreign countries in the import of these goods, yet its industrial and societal fabric is highly reliant on their immediate and reasonably-priced availability for consumption. Further, their combustion releases CO2 in the atmosphere, which plays a determining and detrimental role in the context of global warming and climate change. These criticalities have a negative impact at the environmental and socio-economic level, and underlie a number of geo-political dependences. In turn, enabling the cost-efficient upgrade of CO2 into fuels and other value-added chemicals would drive a positive change for the environment and for our society. Notwithstanding several breakthroughs, the process to convert CO2 into fuels does not yet meet the techno-economic figures of merit that determine the viable commercialisation of CO2 recycling devices. The overarching goal of NANOCO2RE consisted in providing novel theoretical elements to identify better catalysts for CO2 upgrade. More in particular, the focus of the Action was centered towards the optimization of the performance of a class of system, which is a prominent candidate in enabling cost-efficient CO2 upgrade: Cu-based heterogeneous catalysts. The figures of merit that describe the performance of heterogeneous catalysts are their activity, selectivity, and stability. The activity of a catalyst refers to the amount of reagent it transforms within a fixed unit of time. The selectivity of a catalyst describes its ability in converting the reagent into a single product, rather than a multiplicity. The stability of a catalyst labels its propensity in not diminishing its activity and/or selectivity when in operation, over a fixed period of time. The catalytic activity, selectivity, and stability of a heterogeneous catalyst can be engineered by modifying a number of intrinsic and extrinsic variables. The catalyst size, composition, and shape belong to the former family. The chemistry of the support, solvent, and ligands interacting with the catalyst belong to the latter. The rational design of heterogeneous catalysts, in turn, hinges on the understanding of how to optimize the effects determined by this high-dimensional number of variables.
Data: CORDIS, © European Union
Project objective
Materials that efficiently and selectively catalyse the reduction of CO2(CO2RR) into chemical feedstocks would open the path to a sustainable zero-emission energy conversion cycle in the making of fuels and base chemicals. Colloidal techniques demonstrated as impactful in the synthesis of metallic nanocrystals (NCs) presenting optimal selectivity towards energy dense products, ideal for energy storage. The challenges in rationalizing NCs synthesis pathway, stability in-operando, and the CO2RR mechanism they catalyse thus present a great reward.To promote the synthesis of efficient and stable colloidal NCs for CO2RR, NanoCO2RE will encompass the study of all NCs life-stages by means of systematic in-silico investigations probing:1) NCs application as catalysts, by screening the selectivity and activity of a large number of non equivalent adsorption sites that catalyse CO2RR, to identify the ideal ones to be engineered in a high-performance NC.2) NCs eventual degradation in-operando, by sampling structural rearrangement in NCs presenting different size, shape, composition under reaction conditions, to single out suitable designs preventing detrimental NC restructuring.3) NCs growth pathways, to establish NCs programmable synthesis route as a function of tunable parameters (precursors, temperature, reagents).NanoCO2RE will exploit the combination of electronic structure, enhanced sampling, and big-data techniques to encode the necessary realistic complexity and predictive accuracy, and in turn to establish rational design criteria in the synthesis of stable and selective nanocatalysts for CO2RR. Beyond the use of state-of-the-art numerical tool, a strong interdisciplinary approach is at the grounds of the project: in-silico investigations will be synergically paralleled by akin experimental studies in the host laboratory. Theory and experiments coming together is indeed key in achieving advances in the rational design of nanocatalysts.
Original text from CORDIS.
Participants
- ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE · LausanneCoordinatorSwitzerland
Links
Data: CORDIS, © European Union