1.

Excellence
1.1 Quality and credibility of the research/innovation action (level of novelty, appropriate consideration of
inter/multidisciplinary and gender aspects)
Introduction, state-of-the-art, objectives and overview of the action
Fossil fuels are our main source of energy and have a great impact on human welfare 1. With the depletion of these fossil fuels
due to the growing demand for energy, it appears the urgent need to investigate how to use available resources such as
natural gas reserves and/or biogas to produce fuels and chemicals.
Methane (CH4) is the primary component of natural gas obtained from petroleum reserves 2 (Iyer2003) and landfill gas3. The
conversion of CH4 to higher value products will become increasingly important for EU if one considers the latest
EurObserv'ER Biogas Barometer report 4 estimates about 13.4 million tonnes oil equivalent (Mtoe) of biogas primary energy
were produced during 2013 - 1.2 Mtoe more than in 2012 representing a 10.2% growth.
Among the most widely studied technologies for conversion of
CH4 to syngas (mixture of H2 and CO) are various reforming
techniques like steam (H2O) reforming (SR), dry (CO2)
reforming of methane (DRM), partial oxidation (PO),
autothermal reforming (AR). These reforming techniques differ
in the oxidant used, final H 2/CO product ratio, and the kinetics
and energetics of the reaction 5,6. However, in spite of the
deactivation issues, Ross7 conclude that DRM has a 20% lower
operating cost compared to the other reforming processes.
Moreover, a significant aspect of the DRM (CH 4 + CO2 2CO +
2H2) is that utilizes two abundantly available green-house gases
to produce industrially important syngas (see Figure 1) and can
reduce net emissions of these gases and produces high purity
syngas containing little CO2, with H2/CO ratio ~ 18 but is highly
endothermic (H298K = +247 kJ mol-1).
There are three key issues that must be addressed to optimize the
DRM process for industrial applications:

1. Improve CH4 and CO2 activation; Figure 1: Scheme of the methane dry reforming reaction
2. Obtain a better understanding of the reaction mechanism for (DRM: CH4 + CO2 2CO + 2H2 ) over metal supported on the
formation of CO and H2; CeO2 inside the green waste symbol.
3. Mitigate deactivation by carbon deposition.

The selective and stable conversions of both reactants is challenging due to the high stability of the methane and CO 2. It is
why it is important to design and optimize catalysts for the DRM. This requires a better understanding of catalyst structure
and function.
The CH4, CO2 activation and reaction of both molecules on the surfaces of transition metals has been studied in great detail 6,9
and agree in the low methane adsorption coefficient and a high activation barrier for the first methane dehydrogenation 10,11.
The most efficient catalysts for the DRM are based on noble metals (Pt, Ru, Rh, Pd), given its high selectivity and
stability9,1112-13 but is unlikely to be used due to its high economic cost. In contrast, it is expected that catalysts based on non-
noble metals, particularly Ni-base are widely used in industry as a result of its high catalytic activity, low cost and wide
availability. However, they tend to deactivate after a long-term catalytic process due to carbon deposition and sintering of
nickel particles14.

1J. Gao, Z. Hou, H. Lou and X. Zheng, in Fuel Cells:Technologies for Fuel Processing, ed. D. Shekhawat,J. Spivey and D. Berry, Elsevier, Amsterdam (2011) 191221.
2 M. V. Iyer, L. P. Norcio, E. L. Kugler and D. B. Dadyburjor, Ind. Eng. Chem. Res., 42 (2003) 27122721.
3 M. P. Kohn, M. J. Castaldi and R. J. Farrauto, Appl. Catal.,B, 94 (2010) 125133.
4 http://www.eurobserv-er.org/biogas-barometer-2014
5 A. M. Gadalla and M. E. Sommer, Chem. Eng. Sci., 44 (1989) 28252829.
6 J. R. Rostrupnielsen and J. H. B. Hansen, J. Catal., 144 (1993) 3849.
7 J. R. H. Ross, Catal. Today, 100 (2005) 151158.
8 J. H. Bitter, K. Seshan and J. A. Lercher, Top. Catal.,10 (2000) 295305.
9 R. Horn and R. Schlogl, Catal. Lett. 145 (2015) 23 39.
10 E. D. German and M. Sheintuch J Phys Chem C 117 (2013) 22811.
11 D. Pakhare and J. Spivey. Chem. Soc. Rev. 42 (2014) 7813-7837.
12 J. Niu, X. Du, J. Ran and R. Wang, Applied Surface Science, 376 (2016) 79-90.
13 J. Wei and E. Iglesia. The Journal of Physical Chemistry B 108 (2004) 7253-7262.
14 C. J. Liu, J. Ye, J. Jiang and Y. Pan, ChemCatChem 3 (2011) 529.
Recently, the research is focused in the design of the ideal catalyst in which the noble or non-noble metals atoms or
nanoparticles (NPs) are dispersed on oxide materials 1516-17 thus reducing the problem of catalyst poisoning by carbon
deposition. Being the metal centers the active phase, where the CH 4 is adsorbed and dehydrogenated. A good choice oxide as
catalyst support could prevent chemical contamination of carbonaceous residues because carbon could form CO with an
oxygen atom of the network. For this, the oxide must be easily reducible, as is the ceria (CeO 2) which is known, its ease of
storing and yielding oxygens and therefore is widely used18-1920.
Recently, our experimental collaborators and our theoretical results (through DFT+U calculations) proved that the Ni 0-CeO2-x
catalyst optimizes the DRM16,21. As a cheaper and more abundant alternatively, Cu catalysts supported on cerium oxide or Ni
nanoparticles supported on mixed oxides on CeO 2-base, as Ce1-xZrxO2, would improve the thermal stability and oxygen
storage capacity of the oxides 22. A recent paper by one of our experimental collaborators of the Rupprechter group in Vienna,
indicates that the activity among the catalysts of ZrO2 and ZnOx-CeO2 for RSM is very good and comparable to the catalyst
Ni0-CeO2-x23. But finds that ZnOx-CeO2 catalyst poisoning by carbon is much lower than in the case of ZrO 2.
From the brief description of the state-of-the-art outlined above, it is clear that progress in the field requires addressing a
series of challenging issues:
The clarification of the role of the oxide support on the DRM reaction; CeO 2 should not be consider as a simple
spectator of the chemical reactions occurring on the active supported metal NPs, but rather an active participant due
to its ability to store and release oxygen.
The understanding of how metal-oxide interactions can perturb the electronic properties of metal NPs, which points
out the importance of considering both the metal and the oxide phase when tailoring the catalyst in order to improve
catalytic performance.
From the viewpoint of fundamental research, the structure and nature of the active sites for DRM reaction and the
structural evolution of the materials during reaction are still not clear and should be further investigated.
The aim of this project is precisely to tackle as many of these issues as possible. In particular, we expect to elucidate the
structure and functioning of metal-CeO 2, metal-ZnO2 and metal-ZnOx-CeO2 catalysts, and to develop a molecular-level
model for the DRM reaction on such promising systems, which are currently under investigation by our experimental
collaborators at the Brookhaven National Laboratory (BNL) in the US and the Institute of Materials Chemistry, IMC, Vienna
University of Technology in Austria. To this end, we propose to create models for these catalysts and apply state-of-the-art
computational chemistry methods. The results obtained from these theoretical studies will expectedly provide relevant
insight into the main parameters involved in the performance and mechanism of the DRM reaction, aiding the improvement
and design of more efficient catalysts. Specifically, the main objectives to be accomplished are:
1. To develop computational models of metal-CeO2, metal-ZnO2 and metal- ZnOx-CeO2 catalysts for the DRM
reaction by means of first principles density functional theory (DFT).
2. To understand the electronic, magnetic, vibrational, and chemical properties changes occurring on the metal due to
size effects and the presence of the metal-oxide interface.
3. To establish from a molecular-level viewpoint the relationships and synergies between structure, physical
properties, and chemical reactivity of the catalysts of interest.
4. By combining the results of objectives 1 to 3, to identify the key factors governing the DRM reaction, helping to
develop new catalysts.
This is a theoretically oriented project, which will benefit from a series of multidisciplinary viewpoints. Most of the
objectives proposed have been motivated by recent cutting-edge experimental insight to which we have direct access. In
particular, this project will be carried out in close collaboration with Prof. J. A. Rodriguezs laboratory at BNL in the US and
the Physical Chemistry group of Prof. G. Rupprechter at the Institute of Materials Chemistry (IMC) in Austria.
Moreover, we expect active theoretical collaboration with Dr. J. Carrasco in the partner oganization, the Cooperative
Research Center of Alternative Energies Foundation (CIC-Energigune) in Spain.

15 A. Bruix, Y. Lykhach, I. Matolnov, A. Neitzel, T. Skla, N. Tsud, M. Vorokhta, V. Stetsovych, K. evkov, J. Mysliveek, R. Fiala, M. Vclavu, K. C. Prince, S. Bruyre, V.
Potin, F. Illas, V. Matoln, J. Libuda y K. M. Neyman. Angew. Chem. Int. Ed. 53 (2014), 1 7.
16 Z. Liu, D. Grinter, P. Lustemberg, T. Nguyen-Phan, E.W. Peterson, S. Luo, I. Waluyo, E. Crumlin, D.J. Stacchiola, J. Zhou, J. Carrasco, H.F. Busnengo, M.V. Ganduglia-
Pirovano, S. Senanayake and J.A. Rodriguez. Angew. Chem. Int. Ed. 55 (2016) 7455 7459.
17 N. H. Elsayed, N. R. M. Roberts, B. Joseph, J. N. Kuhn, Applied Catalysis B: Env. 179 (2015) 213219.
18 H. P. Zhou , H. S. Wu, J. Shen, A. X. Yin, L. D. Sun y C. H. Yan. J. Am. Chem. Soc. 132 (2010) 4998.
19J. Carrasco, L. Barrio, P. Liu, J. A. Rodriguez y M. V. Ganduglia-Pirovano, Journal of Physical Chemistry C 117 (2013) 82418250
20 J. Carrasco, D. Lpez-Durn, Z. Liu, T. Ducho, J. Evans, S. D. Senanayake, E. J. Crumlin, V. Matoln, J. A. Rodrguez and M. V. Ganduglia-Pirovano. Angew. Chem. Int. Ed.
54 (2015) 39173921.
21 P. G. Lustemberg, P. J. Ramrez, Z. Liu, R. A Gutierrez, D. G. Grinter, J. Carrasco, S. D. Senanayake, J. A. Rodriguez and M. V. Ganduglia-Pirovano ACS Catal. sent
22 J. Chen, Q. Wu, J. Zhang and J. Zhang, Fuel 87 (2008) 29012907.
23 A. Wolfbeisser, O. Sophiphun, J. Bernardi, J. Wittayakun, K. Fttinger and G. Rupprechter. Catal. Today (2016) in press.
 Research methodology and approach
The standard theoretical tool to carry out this project is the Density Functional Theory (DFT). To describe the surfaces is
particularly convenient to use a slab-supercell modeling (set of atomic layers to model the surface and periodic boundary
conditions) and the use of plane waves bases for electron wave functions. The use of plane waves brings about the need for
explicit treatment pseudopotentials only the valence electrons. In this project the interaction of these electrons with nuclei
and the called core electrons will be described in the approximation of increased waves projected PAW. Working within the
DFT framework it is important the choose of the exchange and correlation electron functional, and as is usual for
molecule/surface systems, we are going to adopt the local density approximations with generalized gradient corrections
(GGA). Several of these GGA functional results in a reasonable compromise between accuracy and computational cost
depending on the molecule/surface system. In particular, this project will be used mainly the PBE functional.
Despite the numerous success of the DFT-GGA calculations, there are well known examples of systems in which such an
approach has serious shortcomings. Such is the case of materials whose electronic structure characterized by the existence of
band-gaps, whose value is often underestimated. Consequently, in addition to not allow a good description of electron
transport properties, this brings a bad description of the energy of several adsorption species on the surfaces on such
materials within the framework of the DFT-GGA. A computationally not so expensive way to solve this problem is the use
of the call LDA+U approximation (GGA+U). In the case of oxide surfaces as CeO2, and especially in their partially reduced
(with oxygen vacancies, for a correct description of the location of the 4f states of atoms Ce3+ environment vacancy) state,
the use of approximations beyond the GGA, GGA+U and/or hybrids functionals it is particularly convenient. The
performance of both approaches will be evaluated and used in cases that demand.
Objective 1- Structure: Computational Models
The first objective of this project is to develop a series of atomistic models of metal-oxide nanocatalysts of interest for DRM
reaction in which the oxide phase contains or combines ceria and zirconia. The selection of systems is done in close
collaboration with our experimental collaborators at BNL and IMC. From the results obtained for the Ni-CeO 2 catalyst16, we
want to analyze possible differences of DRM in the case of Cu-CeO 2 catalyst since the Cu is cheaper than Ni. Moreover,
ZnO2 would improve the thermal stability and oxygen storage capacity compared to the CeO 2, thus we propose the Ni-ZnO2
catalyst and once we understood the system pass to a more complex catalyst as it is the Ni-ZnOx-CeO2.
For each of those systems we will construct supercell slab models containing the oxide substrate (cut along its most stable
surface) and metal clusters of increasing size from one to 7-10 atoms. The presence of oxygen vacancies on the oxide
support will also be considered. Calculations will be performed within the framework of DFT as implemented in the
massively parallel Vienna Ab Initio Simulation Package (VASP) 24,25. We will perform in each case the usual convergence test
to ensure an appropriate computational setup (plane-waves cut-off energy, number of k-points, number of oxide layers,
vacuum between slabs, etc). The main goal of this part of the project is to identify the most stable supported metal NPs
structures. To this end, we will generate a large amount of starting configurations with different atomic geometry and/or
magnetization, and perform a (spin-polarized) geometric optimization. In order to speed up the time consuming structure and
energy data mining and to achieve a reasonable configurational space sampling (minimizing the possibility that important
configurations are omitted. All the methods and techniques above are of common use on the kind of simulationsintended
and, therefore, we have just briefly introduced them here without further description.
Objective 2 Physical properties: Electronic, magnetic, and vibrational properties
Once having identified the most stable atomistic structures of the model catalysts of interest, we will focus on investigating
in detail their physical properties. To this end, we will calculate and analyze electronic, magnetic, and vibrational properties
using conventional computational techniques. The electronic structure will be interpreted in terms of the density of states
(DOS). Imposing spin constrains during the geometric optimization procedure, we will map different magnetic minima and
obtain a full picture of the magnetism associated to each model system. Vibrational frequency calculations will use the
method of finite differences of the forces, employing 6 elongations of the atomic coordinates for each degree of freedom, to
construct the Hessian matrix that in turn will be diagonalized. Combining all these information we expect to understand the
impact of metal NPs size effects and the role of the metal-oxide interface on the physical properties of our model catalysts
and to be able to rationalize in further steps the implications of these findings on the DRM reactivity.
Objective 3 Reactivity: DRM reaction mechanism
At this stage, the chemical properties such as the chemisorption of the reactants (CH 4, CO2), the stability of possible
intermediates (CHx with x =1,2 and 3, CO, C), and activation barriers for methane dehydrogenation and CO 2 dissociation.
The aim is to work out a full mechanistic picture of the DRM reaction and to describe the time evolution and interplay of the
elementary steps involved in the reaction under relevant DRM reaction conditions. These studies will be performed for the
most promising model catalysts as probed by their ability to dissociate CH 4 and CO2. The energy barriers will be obtained
using the nudged elastic band climbing image (CI-NEB) 26,27 method as implemented in VASP. The mean energy path relates
the initial and the final states by a set of intermediate states (images) connected by springs and distributed along the
24 G. Kresse and J. Hafner, Phys. Rev. B 48 (1993) 13115.
25 G. Kresse et al., Phys. Rev. B 72 (2005) 237101).
26 G. Henkelman, B. P. Uberuaga, and H. Jnsson, J. Chem. Phys. 113 (2000) 9901.
27 P. Maragakis et al., J. Chem. Phys. 117 (2002) 4651.
reaction coordinate. Each state is fully geometry-optimized in the hyperspace perpendicular to the energy path. Depending
on the energy profile, we will use 7-11 images for a single CI-NEB calculation. The transition states will be confirmed by
vibrational analysis and the presence of an imaginary frequency.
Objective 4: The key factors governing the DRM reaction
Combining all the information gathered along objectives 1 to 3 we will be able to spot the key factors (NPs size, catalysts
structure, metal-oxide morphology, reaction conditions, etc) affecting the performance of the DRM reaction on a range of
model systems. In close collaboration with our experimental colleagues at the BNL and the IMC the most promising
catalysts will be tested in the DRM reaction conditions. The synergy between theory and experiment is very desirable here to
unravel the structure of real catalysts, since a detailed morphological and structural characterization requires the correlation
of a theoretical model with experimental data. The calculated barrier for methane dissociation will be considered as one of
the scaling factors for optimizing the oxide component and obtaining better the DRM catalysts. Another important step is the
formation of the subsequent intermediates precursors to H 2 and CO production. The barrier for formation of these key
intermediates will be taken as the second factor to scale for obtaining highly active DRM catalysts. Overall, the good DRM
catalyst optimized on the basis of DFT calculations will be a composite system, where the oxide is able to easily dissociate
water and the metal-oxide interface produces the next key intermediates with a low barrier.
Originality and innovative aspects of the research programme:
The search of DRM catalysts operating at low temperature is a very active field of research at theoretical and experimental
level, in the EU and abroad. As a result of this effort, it is now believed that the new generation of most promising DRM
catalysts are based on transition metals supported on reducible oxides such as CeO 2 or mixed oxides as ZnO x-CeO2. Such
systems are still in their infancy and a lack of fundamental knowledge is hindering progress in the field. Theoretical
modelling offers an excellent opportunity to tackle this issue. Certainly, the use of DFT-based computational schemes to
model metal supported catalysts in general is not new. The innovative aspect that makes the project stand out is that the
theoretical modelling will be carried out in close connection to model experimental studies using surface science probes as
well as in-situ studies. Theory will not only be used for the interpretation of experimental data, but also for guiding the
design of improved or new catalysts. The studies centre on the questions of what is the active site at the pressure and
temperature for DRM operation, what is the reaction mechanism, and what is the relation between the structure and activity
of the metal and oxide phases. The answers to these questions are basically as yet unknown. Hence, more effort is needed to
achieve the goal of understanding the structure and functioning of DRM metal-oxide catalysts.
1.2 Quality and appropriateness of the training and of the two way transfer of knowledge between the researcher
and the host
The applicant has acquired a variety of knowledge on computational and quantum mechanics methodologies applied to the
study of solid state physics, surface science, and heterogeneous catalysts. These skills have proven to be essential for the
studies carried out by the applicant on a number of systems and physicochemical problems. The high level of expertise has
enabled a great number of collaborations with a number of scientists of different theoretical and experimental laboratories in
Argentina, Spain, US and Ireland. The synergy between the computational work performed by the applicant and the
experimental work carried out by collaborators, has already led to an increment of top-ranked publications (see section 4.)
and to the proposal of new research lines that would have not been devised without the help of computational simulations.
The applicants knowledge and computational as well as communication skills are essential in order to understand the
complex catalytic mechanisms that take place during an heterogeneous catalytic reaction and will become crucial to tackle
the objectives of this project. The applicant it is a specialist in the application of state-of-the-art quantum mechanical
techniques, mainly based on DFT, to study a range of particularly important heterogeneous processes such as methylthiolate
adsorption and dissociation, sulphur nucleation on metals and metal diffusion, methanol dissociation intermediates and
methane on oxides. His work has been essential to gain deep insight into these complex phenomena and clarify, for example,
the role of hydroxyl co-adsorbed species in the stabilization and reactivity of oxides surfaces.
The background knowledge of the candidate is essential in a research institution like the ICPand the MTC group, in
particular, which deals mainly with the modelling of catalysts and heterogeneous catalytic reactions in close collaboration
with experimental work. Gaining a fundamental understanding of the nature of active sites and reaction mechanisms is vital
if an improvement of the activity and selectivity to the desired products is to be achieved, and hence the skills the applicant
has in this field would be highly valuable to guide the design of improved catalysts in a more rational way. To this end, DFT
is the method of choice in terms of efficiency and accuracy; the transfer of experience with DFT to model complex catalytic
systems for heterogeneous catalytic reactions from the candidate to the host organization undoubtedly will provide a strong
capacity to the MTC group at the ICP, increasing significantly its potential.
Moreover, the skills acquired by the candidate on interacting with experimental colleagues are also easily transferrable to the
host organization due to the existence of a large and strong community of experimental groups. This will not only make
viable his research within the current project, but also will allow him to establish new collaborations with different members
of the ICP who are aware of the valuable insight that computational modelling may offer to their research. Therefore, the
resources that are currently available at the host organization, the main research lines proposed in this project, and the
leadership and communication skills of the applicant, ensure an effective transfer of the knowledge previously gained by the
candidate to the ICP.
1.3 Quality of the supervision and of the integration in the team/institution

Qualifications and experience of the supervisor(s)

Since 2009 Dr. M. V. Ganduglia-Pirovano leads The Modelling for Theoretical Catalysis (MTC) group, where the
candidate will develop this project. The aim of the group is provide to the ICP with a strong theoretical group in the areas of
surface science, material science, chemistry, and catalysis. Before her incorporation to the ICP, Dr. Ganduglia-Pirovano has
been working as research associate at the Fritz-Haber-Institute (1994, 1996-2001), the Max Planck Institut in Stuttgart
(1995), the Center for Atomic-scale Materials Physics (CAMP) in Denmark (1996) and Research and Teaching Assistant at
the Chemistry Department of the Humboldt University in Berlin (Germany), where she obtained her Habilitation (venia
legendi) in Theoretical Chemistry (2010). She has been leader of several projects among which may be cited those granted
by the DFG - Sonderforschungsbereich (SFB 546) Collaborative Research Centre of the German Science Foundation (2001-
2009), EULANEST - European - Latin American Network for Science and Technology Project Nr. CERENH2 (2010-2012),
Ministry of Economy and Competitiveness-MINECO, Spain Projects CTQ2012-32928 (2013-2015) and CTQ2015-71823-R
(2016-2019). She has also been a working group leader in the COST Action CM1104-Reducible oxide chemistry, structure
and functions (2012-2016) and supervisor of Dr. Carrasco in a Marie Curie Career Integration Grant-FP7-PEOPLE-2011-
CIG. She has 69 SCI publications, with more than 3000 citations and an h index of 31, 47 average citations per article.
Her theoretical experience (DFT, statistical thermodynamics, modelling of complex catalysts, etc), previous contributions in
the field of modelling and computer simulations of materials in the areas of surface science and heterogeneous catalysis, and
her leadership skills are in disposition to provide invaluable training and intellectual support into the integration period of
this project.
Since 2013 Dr. Carrasco leads the Computational Studies Group at CIC, which is focused on modelling energy materials,
aiming at understanding important phenomena in surface-, materials-, and nano-science in the power storage field. He has
oriented his entire career to research on quantum chemistry applied to resolve the electronic structure of relevant
technological materials for catalysis and energy. His research work on solid surface molecular dynamics and reactivity, and
gas-solid interfaces specially highlights because of its originality and the quality of its results, as reflected by the more
than 1400 citations so far (h-index: 19) and the echo in important international specialized press (Nature, Nature
Chemistry, Chemical & Engineering News, Chemistry World, Ingeniren, Spiegel Online, Fox News, among others). This
outstanding career has been funded by prestigious and highly competitive individual grants (Marie Curie Actions Career
Integration, Alexander von Humboldt, Newton International, and Ramn y Cajal fellowships). He has worked in several of
Europes leading computational chemistry groups and developed an important network of collaborations, (J.A. Rodrguez
(Bookhaven National Laboratory), J. Prez-Ramrez (ETH Zurich), A. Tkatchenko (Fritz Haber Institute), R. Prez
(Universidad Autnoma de Madrid), E.C.H. Sykes (Tufts University), C.T. Cambell (University of Washington), A. Hodgson
(University of Liverpool), K. Morgenstern (Ruhr-University Bochum). Besides, he has already supervised three postdocs
and one master student.
Hosting arrangements
The Institute of Catalysis and Petrochemistry (ICP), which belongs to the Consejo Superior de Investigaciones Cientficas
(CSIC), has a wide and internationally-recognized experience on the field of heterogeneous catalysis. In fact, in the last
years, the ICP has played a leading scientific role among all the CSIC institutions in Madrid especially in the field of
Chemistry (1st rank among all the institutions working in Chemistry-related areas in Madrid). Moreover, in 2009 the
Universidad Autnoma de Madrid (UAM) and CSIC aggregated in the International Campus of Excellence (ICE), along with
that of other research and transfer centres such as the IMDEA-Nanoscience institute and the Parque Cientfico de Madrid
(PCM), companies, business organisations, local authorities and Madrids regional authorities. This has given significant
impetus to improve the Campus research, international visibility, attracting international talent, and developing strong
transfer capacities. Furthermore, the ICP is a place that facilitates close ties and collaborations with colleagues and this
project will undoubtedly benefit from interactions with other experimental groups based at the ICP. Moreover, the privileged
location of the ICP provides advantages for fruitful collaboration with university research groups and also favours the
collaboration with the university, other CSIC centres and chemical industries.

1.4 Capacity of the researcher to reach or re-enforce a position of professional maturity/independence

The realization of this project would mean to Dr. Lustemberg a unique opportunity to grow in the CONICET researcher
career, generate a research group focused on catalytic processes on surfaces of oxides and will offer him the possibility of
managing his own budget and provide him independence to supervise a PhD student. These are crucial aspect to potentiate
his future career as a young emerging scientist. Moreover, the timely topics of his proposed project will lead to high-impact
results which will undoubtedly enhance his research experience and consolidate his scientific trajectory.
2. Impact
2.1 Enhancing the potential and future career prospects of the researcher
Explain the expected impact of the planned research and training on the career prospects of the
experienced researcher after the fellowship. Which new competences will be acquired?
2.2 Quality of the proposed measures to exploit and disseminate the action results

Describe how the new knowledge generated by the action will be disseminated and exploited, e.g.
communicated, transferred into other research settings or, if appropriate, commercialised.

What is the dissemination strategy - targeted at scientists, potential users and to the wider
research and innovation community - to achieve the potential impact of the action?
Please make also reference to the "Dissemination & exploitation" section of the H2020 Online
Manual28.
The following section of the European Charter for Researchers refers specifically to dissemination:

Dissemination, exploitation of results

All researchers should ensure, in compliance with their contractual arrangements, that the results
of their research are disseminated and exploited, e.g. communicated, transferred into other
research settings or, if appropriate, commercialised. Senior researchers, in particular, are expected
to take a lead in ensuring that research is fruitful and that results are either exploited
commercially or made accessible to the public (or both) whenever the opportunity arises.
Concrete planning for section 2.2 must be included in the Gantt Chart (see point 3.1).

2.3. Quality of the proposed measures to communicate the action activities to different
target audiences

Please make also reference to the guidelines Communicating EU research and innovation guidance
for project participants29 as well as to the "communication" section of the H2020 Online Manual 30.
Concrete planning for section 2.3 must be included in the Gantt Chart (see point 3.1).
The following section of the European Charter for Researchers refers specifically to public
engagement:
Public engagement
Researchers should ensure that their research activities are made known to society at large in such
a way that they can be understood by non-specialists, thereby improving the public's
understanding of science. Direct engagement with the public will help researchers to better
understand public interest in priorities for science and technology and also the public's concerns.

3. Quality and Efficiency of the Implementation

3.1 Coherence and effectiveness of the work plan
The proposal should be designed in such a way to achieve the desired impact. A Gantt Chart
should be included in the text listing the following:
Work Packages titles (for EF there should be at least 1 WP);
List of major deliverables, if applicable;31

28http://ec.europa.eu/research/participants/docs/h2020-funding-guide/grants/grant-management/dissemination-of-
results_en.htm
29 http://ec.europa.eu/research/participants/data/ref/h2020/other/gm/h2020-guide-comm_en.pdf
30http://ec.europa.eu/research/participants/docs/h2020-funding-guide/grants/grant-
management/communication_en.htm
31 A deliverable is a distinct output of the action, meaningful in terms of the actions overall objectives and may be a
report, a document, a technical diagram, a software, etc. Should the applicants wish to participate in the pilot on
Open Research Data, the Data Management Plan should be indicated here.
Deliverable numbers ordered according to delivery dates. Please use the numbering convention <WP
number>.<number of deliverable within that WP>. For example, deliverable 4.2 would be the second deliverable from
work package 4.
 List of major milestones, if applicable;32
Secondments, if applicable.
The schedule should be in terms of number of months elapsed from the start of the action.

Month 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 2
4
Work
package
Deliverable

Milestone

Secondment

Conference

Workshop

Seminar

Disseminatio
n
Public
engagement
Other

32 Milestones are control points in the action that help to chart progress. Milestones may correspond to the completion
of a key deliverable, allowing the next phase of the work to begin. They may also be needed at intermediary points so
that, if problems have arisen, corrective measures can be taken. A milestone may be a critical decision point in the
action where, for example, the researcher must decide which of several technologies to adopt for further
development.
3.2. Appropriateness of the allocation of tasks and resources

Describe how the work planning and the resources mobilised will ensure that the research and
training objectives will be reached.
Explain why the amount of person-months is appropriate in relation to the activities proposed.

3.3 Appropriateness of the management structure and procedures, including risk

management
Describe the:
Organisation and management structure, as well as the progress monitoring mechanisms
put in place, to ensure that objectives are reached;
Research and/or administrative risks that might endanger reaching the action objectives and
the contingency plans to be put in place should risk occur.

3.4 Appropriateness of the institutional environment (infrastructure)

The active contribution of the beneficiary to the research and training activities should be
described. For GF also the role of partner organisations in Third Countries for the outgoing
phase should appear.
Give a description of the main tasks and commitments of the beneficiary and all partner
organisations (if applicable).
Describe the infrastructure, logistics, facilities offered in as far they are necessary for the
good implementation of the action.

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PARTE 3
Central to the research proposed project is the application of accurate ab-initio methodologies. The computationally
demanding electronic structure calculations requested by this project will be provided by the ICP through the access to ample
computational resources offered (and continuously updated) by CSIC and the Ministry of Science and Innovation
(MICINN): (i) Linux cluster (x86_64 and ia64 hybrid architectures) with 1400 cores located at the CSIC Campus in Madrid
(part of this cluster is of exclusive use to ICP staff); (ii) Finisterrae supercomputer managed by the Supercomputing Center
of Galicia (CESGA) with more than 2500 itanium processors; and (iii) the SVG system at CESGA with 1200 AMD Opteron
processors. Moreover, CSICs long tradition in high performance computing insures that the infrastructure and technical
expertise are already in place and available to kick-start this project. Furthermore, access to other supercomputers in Spain
(MareNostrum and Magerit) and the rest of the EU will be regularly sought through competitive proposal processes.