Nanocrystals for CO2 Reduction: NANOCO2RE

Programme(s): H2020-EU.1.3.2. - Nurturing excellence by means of cross-border and cross-sector mobility

Topic(s): MSCA-IF-2019 - Individual Fellowships

Call for proposal: H2020-MSCA-IF-2019

Funding Scheme: MSCA-IF-EF-ST - Standard EF

Grant agreement ID: 890414

Project description:

Nanocrystals to catalyse CO2 reduction reaction

Materials that successfully and selectively catalyse the reduction of CO2(CO2RR) into chemical raw materials could drive a sustainable zero-emission energy conversion cycle in the production of fuels and base chemicals. Colloidal techniques have been instrumental in the synthesis of metallic nanocrystals (NCs). These perform perfect selectivity for energy-dense products. As such, the rationalisation of the NC synthesis pathway, stability in operando and the CO2RR mechanism they catalyse represent a great challenge. The EU-funded NANOCO2RE project will promote the synthesis of effective and solid colloidal NCs for CO2RR by empowering the study of all NC life stages through accurate in silico research. It will combine electronic structure, improved sampling and Big Data techniques to establish rational design standards in the synthesis of solid and selective NCs for CO2RR.

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.