ELCAT · Surface Electrochemical Reactivity in Electrocatalysis: A combined Theoretical and Experimental Approach

Periodic Report Summary 2 - ELCAT (Surface Electrochemical Reactivity in Electrocatalysis: A combined Theoretical and Experimental Approach)

In Work Package 1 – 3 the scientific part of the network programme is outlined. The scientific objectives of ELCAT are to achieving specific reactivity in electrochemical transformations by the control of physicochemical properties, structure and composition of electrode surfaces; establish predictive tools based on quantum chemical calculations and computational modelling for the prediction of reactivity; establish the relationship between surface structure and electronic properties and interfacial reactivity; study the effect of size and structure of nanocrystals on electrocatalytic reactivity; investigate the electrocatalytic properties of nanostructured metal and metal-oxide interfaces using state of the art instrumental techniques and to transfer the knowledge gained in the research to technological applications for the construction of practical electrodes through industrial collaborations. The aim of WP 1 is to provide the theoretical background for predicting reaction pathways for electrocatalytic reactions on different materials and for electrode materials design. In Table 1 the deliverables and milestones for WP 1 due in the second period of the project are given. Milestone 3, Potential dependence of electrocatalytic reactions at surfaces, was completed as scheduled. Table 1. Completed deliverables for WP 1 Deliverable Title Month Comment 13 Kinetic modelling - Monte Carlo simulations 24 The results related to D13 has been summarized in two scientific publications 14 DFT calculations of adsorbed intermediates. II: CO2 24 The work was carried out both at the UULM, in collaboration with ULIV, and at UL. 23 DFT calculations of adsorbed intermediates. III: O2 reduction and evolution 36 The work related to D23 has been summarized in 5 scientific papers, a PhD thesis and a book chapter. The aim of WP 2 is to develop predictive design tools and preparative techniques for the construction of electrocatalytic materials. In Table 2 the deliverables and milestones for WP 1 due in the second period of the project are given. Milestone 5, Identification of active sites for oxygen evolution, was completed as scheduled. Table 2. Completed deliverables for WP 2 Deliverable Title Month Comment 12 Dependence on potential of surface structure and stability 24 This work has been summarized in two scientific publications 15 Synthesis of oxide and sulphide nanoparticles 24 The work was carried out at HIPC (oxides) and UGOT (sulphides) 16 CO2 reduction on single crystal surfaces 24 Work on Cu surfaces were made at ULIV and on Pt single crystals at UA 24 Determination of step atom densities on nanoparticles 36 Based on earlier work at UA step atom density of Pt nanoparticles was determined. 27 Characterisation of industrial electrocaatalysts 36 This deliverable was deleted since Permascand became associate instead of full member of the network The aim of WP 3 is to investigate at a molecular level the reaction pathways of electrocatalytic oxygen reduction, oxygen evolution, nitrate reduction and carbon dioxide reduction reactions on different materials, with particular reference to the intermediates formed. In Table 2 the deliverables and milestones for WP 1 due in the second period of the project are given. Milestone 4, Formulation of a general mechanism for nitrate reduction, and Milestone 6, Formulation of a general mechanism for carbon dioxide reduction based on theory and experiment, were completed as scheduled. Table 3. Completed deliverables for WP 3 Deliverable Title Month Comment 22 CO2 reduction using surface attached transition metal complexes 36 This work was mainly done in UBAHM in collaboration with JM and has been summarized in a scientific paper 25 Selectivity of oxide surfaces studied by DEMS 36 Work done at HIPC on doped RuO2 electrocatalysts 26 Activity and selectivity of nitrate reduction on modified Pt 36 Work done in UA and UL both separately and in collaboration. The work has been summarised in a number of papers 32 Fuel cell model for CO2 reduction 40 A brief report attempts to outline the principal scientific and technological issues that will determine progress in our ability to use carbon dioxide as a renewable carbon feedstock. (JM) 34 Role of spin state on oxygen reduction 48 Based on previous and current quantum chemical calculations (UGOT) 35 Identification of active sites for oxygen evolution on oxides 48 Experimental determination of active sites using X-ray absorption spectroscopy (HIPC). The results are summarised in several papers 36 Electrocatalysis of nitrate reduction by co-deposited metals 48 Work done in UA and UL both separately and in collaboration. The work has been summarised in a number of papers 37 CO2 reduction on nanostructured surfaces 48 Experimentaö work carried at at ULIV and theoretical work at UULM. The results are summarised in scientific publications WP 4: The training objectives of ELCAT are training by interdisciplinary research in the Network nodes through Themes involving several laboratories; training by exchange of young researchers between participating laboratories having complementary expertise and instrumentation; training by scientific courses and specific events organised by the Network; training by courses specifically dealing with complementary skills; development of transferable lifetime skills e.g., in communication, leadership, team work, project management, dissemination of knowledge and access to facilities and provide the young researchers with leadership qualifications to enable them to establish independent research in new research areas. In Table 4 the deliverables for WP 4 due in the second period of the project are given. Table 4. Completed deliverables for WP 4 Deliverable Title Month Comment 17 Training Course on Structural and electronic effects in electrocatalysis 24 Held in Oud Poelgeest Castle (near Leiden) and organised by UL 18 Workshop on Industrial aspects of research and development 24 This subject became an integrated part in several workshops, in particular D28 and D29. 20 Training Course on Nanoparticles and nanostructures for electrocatalytic reactions 30 Held in Liblice castle, Prague and organised by HIPC 28 Training Course on Industrial applications of electrocatalysis 42 Originally planned for month 36 at PSC. Held instead at Johnson & Matthey 29 Workshop on Intellectual Property rights 18 Originally planned for month 36 30 International conference organised by the network 39 Originally planned for month 36 39 Training course on Theoretical Electrochemistry and DFT modelling 36 This deliverable was added to allow fellows started later to be trained in theoretical electrochemistry. 40 Workshop on Group dynamics and leadership 36 Added complementary skills course not planned from the start The aim of WP 5 is to provide an appropriate framework for managing the activities of the Network. The structures proposed will provide the required monitoring and help in developing the scientific, training and dissemination activities. In Table 5 the deliverables for WP 5 due in the second period of the project are given. Table 5. Completed deliverables for WP 5 Deliverable Title Month Comment 19 Mid-term review meeting (4th network meeting) 24 Held in Oud Poelgeest Castle (near Leiden) and organised by UL as originally planned 21 5th network meeting 30 Organised by HIPC as originally planned 31 6th network meeting 36 Held in Gothenburg since PSC was degraded to associate partner 33 7th network meeting 42 Originally planned to be organised by ULIV but held at Johnson & Matthey 38 Final network meeting 48 In Gothenburg as originally planned All deliverables and milestones due in the second part of ELCAT are attached in a zipped file, Deliverables 2nd part.zip. A summary report is also attached, periodic report summary.pdf

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