ANNEX VIII. Presentation at “COST Day” in Madrid, 27.Nov · catalysis (thermal-, photo-, electro-), biocompatibility, sensors corrosion, electrochemistry, microelectronic devices

ANNEX VIII. Presentation at “COST Day” in Madrid, 27.Nov.2009

www.cost.esf.org

European Cooperation in the field of Scientific and Technical Research

COST is supported by the EU RTD Framework Programme

ESF provides the COST Office through an EC contract

D36

Molecular Structure-Performance Relationships at th e Surface of Functional Materials

D36

Miguel A. BañaresMC Chair

Instituto de Catálisis, CSIC / Spain

COST Day in Spain27.Nov.2009 - CIB-CSIC

www.cost.esf.org




D36

A more sustainable European Union requires more and better uses of the materials properties

The development of new functional materials is mainly based on time-consuming (try-and-error) and

expensive (combinatorial) empirical approaches.

Neither method affords the fundamental structure-property relationships knowledge.

This Actions looks for promoting an interdisciplinary approach to foster a knowledge-based design of

functional materials (e.g., catalysts or sensors) and understanding of surface and interface phenomena

(surfactants, polymers, films, disperse particles, glasses, emulsions).

… True knowledge is not knowing many things, but knowing the few things that determine it all

Understanding/making materials

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D36

Bulk vs. Surface - Functional materials

Surface interaction

Operation may transform the structures:

advanced “in situ” characterization methodologies that “look” at the functional materials while they are working

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D36The surface

Nano-materials the surface becomes key performer

Surface phenomena, in particular surface chemistry, are an integral part of

any research on nanomaterials.

ParticlesParticlesParticles

INCREASING SURFACE TO VOLUME RATIOINCREASING SURFACE TO VOLUME RATIO

MacroscaledMacroscaled MicroscaledMicroscaledNanoscaledNanoscaled

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D36Motivation: surface of materials

The performance at the surface of materials is of paramount relevance for many applications, in

catalysis (thermal-, photo-, electro-), biocompatibility, sensors corrosion, electrochemistry,

microelectronic devices or supra-molecular colloids.

The understanding of the structure-property relationships at a molecular level provides tools for

the development of functional materials with specific catalytic, optical, electrical/magnetic

properties, or supra-molecular colloids.

The surface of the materials plays a critical role in environmental chemical processes

(adsorption and catalysts for environmental remediation). Reactions of particles in the

troposphere and in the stratosphere change the chemical balance at the atmosphere.

… This is a fundamental scientific challenge with di rect industrial, energy-related and environmental impact.

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D36

Main objectiveThe main objective is an increase of the fundamental

understanding of the chemistry occurring at surfaces and interfaces and the factors that tune it.

� A fundamental and interdisciplinary approach: � synthesis and preparation� understanding properties at the atomic, molecular or cluster level and

the overall properties of the systems: via measurements and theoretical modelling

� knowledge to understand/model/predict/synthesise the structure, properties and transformation of functional materials

� Secondary objectives. Characterizing under real operation conditions the bulk and surface phases and preparing materials with tenable properties

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D36

Groups with very different backgrounds and expertise.

Such interaction is best achieved under a COST action.

An added benefit is the permeation of knowledge and methods among the groups that, in

turn, leads to a significant increase in the quality of the research and chances for new

fundamental developments.

Interdisciplinary approach

Theoretical (quantum-chemical, cluster/periodic Density Functional Theory –DFT-, etc)

calculations, State-of-the-art experimental methods

To foster an understanding at a molecular lever of the structure-performance relationships at the surface of functio nal materials.

Synthesis Evaluation of performance


ESF provides the COST Office through an EC contract8

Action pillars• 1. Material Synthesis (controlled microstructure, porosity and chemical composition,

nanocomposites by intercalation of polymers and biopolymers into layered inorganic compounds). Formation of ordered structures by interactions between surfactant and polymers

• 2. Advanced Multitechnique Characterisation under real working conditions

• 3. Performance evaluation: catalytic, optical, electrochemical, (bio)sensor, corrosion

• 4. Modelling of surface structure and interface interaction Theoretical studies on reactivity and transition states, on the surface structures and their reactivities afford a model to understand and predict structure-property relationships. They describe the structure and transformation of the surface of the materials that may, in turn, identify the functionalities that determine the properties of the surface, the effect of inner layers on the outermost ones

• � Research approach stands on the simultaneous use of the four pillars

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D36

Theoretical calculations, Advanced insitu studies

Synthesis Evaluation of performance

Increase the fundamental knowledge and understanding of the chemistry occurring at surfaces and interface s and the factors that tune it.

As a consequence, - to gain advanced knowledge for modelling/predicting of the structure/composition reactivity/surface properties relationships of the materials, - preparing materials with tuneable properties

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D36

Participating Countries : 25

AU, CZ, F, HU,LV, AU, CZ, F, HU,LV,

PL, SI, CH, BE, PL, SI, CH, BE,

DK, D, IL, NL, PT, DK, D, IL, NL, PT,

ES, UK, BG, FI, ES, UK, BG, FI,

GR, IT, NO, RO, GR, IT, NO, RO,

SE, TKSE, TK

Chair : ES

D36: Molecular Structure-Performance Relationships at the Surface of Functional Materials



Action participants

2/6 wg leaders2/5 SC member are womenLarge majority of ESRs are womenMC rejuvenation



• D36-001-05 Redox activity of host organometallic and structures at electrode interfaces, Prof. L. Pospisil, CZ

• D36-003-06 Interfacial functionalization of (bi)-metallic nanoparticles to prepare highly active and selective catalysts: understanding synergy and/or promotion effect, Prof. Anna M. Venezia, IT

• D36-005-06 Structure-Reactivity Relationship of Pt and Pd Nanoarrays, Dr. D. Fermin, UK

• D36-006-06 Understanding the chemical reactivity of alcohols over catalyticmaterials: from probe molecules to practical applications, Dr. G. Mul, NL

• D36-007-06 Molecular Catalysis and Photocatalysis at Soft Interfaces: Towards chemical fuel cells, Prof. H. Girault, CH

• D36-008-06 Biopolymers based surfactants- Stabilization and functionalizationof particles and surfaces, Prof. Maria R. Infante, ES

12

Six Working groups

Metal catalysts 100% selective environmental protect ion including removal of pollutant and search for cleaner source of energy

A.Stupakiewicz, A. Maziewski, K.Matlak, N.Spiridis, M.ŚŚŚŚlęęęęzak, T.ŚŚŚŚlęęęęzak, M. Zająąąąc, and J. Korecki, Tailoring of the perpendicular magnetization component in ferromagnetic films on a vicinal

substrate, Physical Review Letters , 101 (2008) 217202

-- -- --S. Stankov, R. Rueffer, M. Sladecek, M. Rennhofer, B. Sepiol, G. Vogl, N.Spiridis, T. ŚŚŚŚlęęęęzak, J.

Korecki,An ultra-high vacuum system for in-situ studies of thin films and nanostructures by nuclear

resonance scattering of synchrotron radiation,Review of Scientific Instruments , 79 (2008) 045108

Metal catalysts 100% selective environmental protect ion including removal of pollutant and search for cleaner source of energy

A.Stupakiewicz, A. Maziewski, K.Matlak, N.Spiridis, M.ŚŚŚŚlęęęęzak, T.ŚŚŚŚlęęęęzak, M. Zająąąąc, and J. Korecki, Tailoring of the perpendicular magnetization component in ferromagnetic films on a vicinal

substrate, Physical Review Letters , 101 (2008) 217202

-- -- --S. Stankov, R. Rueffer, M. Sladecek, M. Rennhofer, B. Sepiol, G. Vogl, N.Spiridis, T. ŚŚŚŚlęęęęzak, J.

Korecki,An ultra-high vacuum system for in-situ studies of thin films and nanostructures by nuclear

resonance scattering of synchrotron radiation,Review of Scientific Instruments , 79 (2008) 045108

Interaction of lipoaminoacids and biopolymers derive d from high and low molecular biological sources, with different kinds of substra tes, as soft and hard particles and

structured polymer surfaces

Interaction of lipoaminoacids and biopolymers derive d from high and low molecular biological sources, with different kinds of substra tes, as soft and hard particles and

structured polymer surfaces



• D36-001-05 Redox activity of host organometallic and structures at electrode interfaces, Prof. L. Pospisil, CZ

• D36-003-06 Interfacial functionalization of (bi)-metallic nanoparticles to prepare highly active and selective catalysts: understanding synergy and/or promotion effect, Prof. Anna M. Venezia, IT

• D36-005-06 Structure-Reactivity Relationship of Pt and Pd Nanoarrays, Dr. D. Fermin, UK

• D36-006-06 Understanding the chemical reactivity of alcohols over catalyticmaterials: from probe molecules to practical applications, Dr. G. Mul, NL

• D36-007-06 Molecular Catalysis and Photocatalysis at Soft Interfaces: Towards chemical fuel cells, Prof. H. Girault, CH

• D36-008-06 Biopolymers based surfactants- Stabilization and functionalizationof particles and surfaces, Prof. Maria R. Infante, ES

13

Complementary overlapping Working groups



H2O2 Generation by Decamethylferrocene at a Liquid | Liquid Interface H4TPP2+: Activation on O2

Su, …., Girault, Angewandte Chemie Int. Ed. 47 (2008) 1 – 5 Su, …., Girault, Angewandte Chemie Int. Ed. 47 (2008) 1 – 5

Significant highlightsSOFT INTERFACES

O2 reduction to H 2O2, “green” oxidant

D36-007-06

H2O2 is a “green” oxidant in industry, but its synthesis is not that “green”

Pospisil, Hromadova, Gal, Bulickova, Sokolova, Fanelli, Electrochimica Acta, 53(2008)7445 Pospisil, Hromadova, Gal, Bulickova, Sokolova, Fanelli, Electrochimica Acta, 53(2008)7445

Significant highlightsNITROGEN FIXATION

Electrocatalytic conversion of N 2 to NH3

�Fixation by microorganisms: nitrogenase-type enzymes�Haber-Bosch process: N2 + H2 to NH3, high pressure and temperature�Electrochemical conversion: N2 + 6 e- + 6 H+ to 2 NH3

D36-001-06



15

Formates and bicarbonates on zirconia prefer the br idged configuration (CALCULATION). … good agreement between the calculated frequencies and in situ DRIFTS.

Korhonen, Calatayud, Krause, J. Phys. Chem. C, 112( 2008)16096Korhonen, Calatayud, Krause, J. Hpys. Chem. C 112 ( 2008) 6469 (FRANCE AND FINLAND)

D36-006-06

Significant highlights



• Highlights

– Glycerol to acrylonitrile(Bañares, ChemSusChem (2008), Green Chemistry (2009))

– Combined experimental-theoretical-in situ approach

– Advanced combined in situ-operando (Bañares, Mestl, Advances in Catalysis

(2009))

– New Turkish members (Hatay…Girault, “Hydrogen Evolution at Liquid-Liquid

Interfaces”, Angewandte,Chemie Int.Ed . 48 (2009) 5139-5142)

– In situ analyses during liquid phase reaction of alcohols and its spectrokinetic SAR modeling, photocalysis

– Maximize diffusion and proposals for future initiatives

– Publication Catalysis Today special issue on 2009 Annual Workshop

– High visibility conference, Brussels, April 2010 on (bio)chemical science for sustainability and energy



• Progress towards reaching the Action scientific objectives- corrosion and cultural heritage degradation (WG D36-001-06), electrochemistry and catalysis on nanoscaled systems (WG D36-001-06, WG D36-005-06, WG D36-006-01), catalysis and sustainable processes (WG D36003-06, WG D36-005-06, WG-D36-006-06, WG-D36-007-06) and surfactants and biocompatible materials (WG-D36-008-06)

• Non-COST

– STSM inter-Actions, intra-Action

– Russia : Novosibirsk, NMR at its Catalysis institute: Igor Koptyug MRI, profiles, synthesis, reactionOlga Lapina Nb-NMR

– Hong Kong : HKUST, modelling V-Au interaction on Titania

– Taiwan : photocatalysis

• KEY INSTRUMENTS: WG meetings, STSM, Workshops

• What could not be achieved by a single research group/institution?- most of the work reported requires the participation of experts from synthesis, theoretical modeling advanced in situ spectroscopy under working conditions and and performance measurements, many groups are good in two of these pillars but not in all of them.

Overview



Use of COST instrumentsInitial

months1 2 3

MC(SC) / WG meetings

No. of STSMs 2 12 14Inter-WGs

>Inter-Action

No. of workshops / conferences

0 1 (Espoo, MC)Special issue

“Catalysis Today”COST PROPOSAL

1 (Dublin, MC) 1 (Malaga, MC)Special issue

“Catalysis Today”

No. of joint publications (94)

17 35 33 ca. 40

No. of training schools

0 0 1 (Leiden) 1 (Ulm)

GASG (activities)

Posters, website

Website Website Website

www.cost.esf.org




D36

Disemination plansPublishing international scientific journals and reviews.

Active participation of individual Action members at international scientific conferences.

The MC will strongly encourageSpecial journal issues can be organized to cover contributions presented at COST

workshops.

Interaction among COST Actions and European FP initiativesExternal experts will be invited to the COST-organized workshops and Working

Group meetings. They will also be informed through the mid-term and final evaluation reports.

Specific dissemination links with interested industries and SMEs will be sought in the cases where the research could lead to practical applications.

High visibility conference

The COST web page will also play a central role in the dissemination of scientific results achieved and in informing in advance the scientific community about all activities of the Action.



www.uma.es/costd36





Catalysis Today Volume 139 (3) 153-242 (2008)First Workshop of COST Action D36 "Molecular Struct ure -Performance Relationships at the Surface of Functio nal Materials ",

Edited by Sanna Airaksinen (D36)

Catalysis Today, 3.004 impact factorRanks, 3rd EigenFactor and 5th IF (Chem. Eng.)Ranks, 2nd EigenFactor, und 3rd IF (Appl. Chem.)

Training School (in collaboration with Lorentz Cent er)“ Electrocatalysis@nanoscale: techniques and applicat ions ”

Lorentz Center, Leiden University, The Netherlands, 24-28 November 2008

Local Organizers: Prof. Dr. Marc Koper, Dr. Alex Yanson

International Organizers: Dr. David Fermin (D36), Prof. Dr. Patrick Unwin (D36)

Multiple Plenary and keynote lectures (Girault, Weckhuys en, Schoonheydt, Bañares), American, European, Asian, International conferences



Training School “ Electrocatalysis@nanoscale: theory and modeling ”(in collaboration with: International Society o f Electrochemistry and

Ulmer Universität Gesellschaft)Reisensburg Castle, near Ulm; 4-8 October 2009

Local Organizers: Prof. Wolfgang Schmickler (D36)Dr. Elizabeth Santos (D36)



Visibility: 110 participants, 20% non-COST members, public and industrial sponsorsPublication of selected papers in Catalysis Today

2009 October –MC and workshop (org. Olga Guerrero-P érez, MC rep., Spain); Benahavís, Málaga, ES; www.uma.es/costd36

Non-COST INVITED SPEAKERSNon-COST PARTICIPANTS, right before CSEP09, OTHER PARTICIPANTS

"Carbon for Energy Storage and Environment Protection" CESEP'09Another Catalysis Today special issue (Guest Ed., Olga Guerrero-Pérez, D36)



2010 – Strategic Initiative Workshop

A high visibility conference on chemistry for sustaiable development and energy(Brusels, april 2010, R Schoonheydt BE, BM Weckhuysen NL)

Non-COST and International reach: US, China, EUSpecial issue tbd

2010 – Strategic Initiative Workshop

A high visibility conference on chemistry for sustaiable development and energy(Brusels, april 2010, R Schoonheydt BE, BM Weckhuysen NL)

Non-COST and International reach: US, China, EUSpecial issue tbd



WorkinggroupsWorkingWorkinggroupsgroups



WG meeting

WG WG meetingmeetingSTSMSTSMSTSM

ActionCHAIRActionActionCHAIRCHAIR

Management Committee

Management Management CommitteeCommittee

SteeringCommittee

SteeringSteeringCommitteeCommittee

STSM Coordinator

STSM STSM CoordinatorCoordinator

COST OfficeCOST COST OfficeOffice

PublicationsPublicationsPublications WorkshopsWorkshopsWorkshopsTraining SchoolTraining Training SchoolSchool

COST Publication

COST COST PublicationPublication

BooksBooksBooks

SpecialissuesSpecialSpecialissuesissues LeidenLeidenLeiden

UlmUlmUlm

AnnualAnnualAnnual

StrategicStrategicStrategic

IndustryIndustryIndustry

Süd-Chemie

SSüüdd--ChemieChemie

Beneo-Orafti

BeneoBeneo --OraftiOrafti



Support from the Ministry of Science and Innovation

“Subprograma de Fomento de la Cooperación Científic a Internacional”

· ACI-LIDERA. Tareas complementarias que deban reali zarse como consecuencia de ejercer la coordinación y el en proyectos de Programas Internacionales, especialmente COST (European Co-op eration in the field of Scientific Technical Resear ch), cuando dichas tareas no estén cubiertas por los respectivos programas internacion ales.



… thank you

Documents

ANNEX VIII. Presentation at “COST Day” in Madrid, 27.Nov · catalysis (thermal-, photo-, electro-), biocompatibility, sensors corrosion, electrochemistry, microelectronic devices