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Clean energy and catalysis

The main topic in this research line is the study using theoretical methods catalytic processes in surfaces, electrocatalysis and also design of new materials that can be crucial for clean energy production.


Some relevant publications in this topic are:


Effective and highly selective CO generation from CO2 using a polycrystalline α-Mo2C catalyst.
X. Liu, C. Kunkel, P. Ramírez de la Piscina, N. Homs, F. Viñes, F. Illas.
ACS Catalysis 7 (2017) 4323.


Quantitative coordination-activity relations for the design of enhanced Pt catalysts for CO electro-oxidation.
F. Calle-Vallejo, M. D. Pohl, A. S. Bandarenka.
ACS Catalysis 7 (2017) 4355.


Structure- and coverage-sensitive mechanism of NO reduction on platinum electrodes.
I. Katsonauros, M. C. Figueiredo, X. Chen, F. Calle-Vallejo, M. T. M. Koper.
ACS Catalysis 7 (2017) 4660.


Spectroscopic observation of a hydrogenated CO dimer intermediate during CO reduction on Cu(100) electrodes.
E. Pérez-Gallent, M. C. Figueiredo, F. Calle-Vallejo, M. T. M. Koper.
Angew. Chem. Int. Ed., 56 (2017) 3621.


Surface composition changes of CuNi-ZrO2 catalysts during methane decomposition: an operando NAP-XPS and density functional study.
A. Wolfbeisser, G. Kovács, S. M. Kozlov, K. Föttinger, J. Bernardi, B. Klötzer, K. M. Neyman, G. Rupprechter.
Catal. Today 283 (2017) 134-143.


Structure- and potential-dependent cation effects on CO reduction at copper singlecrystal electrodes.
E. Pérez-Gallent, G. Marcandalli, M. C. Figueiredo, F. Calle-Vallejo, M. T. M. Koper.
J. Am. Chem. Soc., 139 (2017) 16412.


Importance of solvation for the accurate prediction of oxygen reduction activities of Ptbased electrocatalysts.
Z. D. He, S. Hanselman, Y. X. Chen, M. T. M. Koper, F. Calle-Vallejo.
J. Phys. Chem. Lett., 8 (2017) 2243.


Size-dependent level alignment between rutile and anatase TiO2 nanoparticles: implications for photocatalysis.
K. C. Ko, S. T. Bromley, J. Y. Lee, F. Illas.
J. Phys. Chem. Lett., 22 (2017) 5593-5598.



The interplay between homogeneous and heterogeneous phases of PdAu catalysts for the oxidation of alcohols.

J. Jover, M. García-Ratés, N. López.
ACS Catal. 6 (2016) 4135.


Transition metal carbides as novel materials for CO2 capture, storage, and activation.
C. Kunkel, F. Viñes, F. Illas.

Energy Environ. Sci. 9 (2016) 141.


Sequential measurement of displacement and conduction currents in electronic devices.

G. Albareda, F. L. Traversa, A. Benali.
Fluct. Noise Lett. 15 (2016) 1640004.


Effect of the exchange-correlation potential on the transferability of Brønsted-Evans- Polanyi relationships in heterogeneous catalysis.
J. L. C. Fajín, F. Viñes, M. N. D. S. Cordero, F. Illas, J. R. B. Gomes.
J. Chem. Theo. Comput. 12 (2016) 2121.7


Effect of size and structure on the ground-state and excited-state electronic structure of TiO2 nanoparticles.

D. Cho, K. C. Ko, O. Lamiel-Garcia, S. T. Bromley, J. Y. Lee, F. Illas.
J. Chem. Theo. Comput. 12 (2016) 3751.


Electrostatic catalysis of a Diels–Alder reaction.
A. C. Aragonès, N. L. Haworth, N. Darwish, S. Ciampi, N. J. Bloomfield, G. G. Wallace, I. Diez-Perez, M. L. Coote.
Nature 531 (2016) 88.


Counting electrons on supported nanoparticles.
Y. Lykhach, S. M. Kozlov, T. Skála, A. Tovt, V. Stetsovych, N. Tsud, F. Dvorák, V. Johánek, A. Neitzel, J. Myslivecek, S. Fabris, V. Matolín, K. M. Neyman, J. Libuda.
Nature Mater. 15 (2016) 284.



 Structure and Electronic Properties of Cu Nanoclusters on Mo2C(001) and MoC(001) Surfaces.

S. Posada-Pérez, F. Viñes, J.A. Rodriguez, F. Illas.

J. Chem. Phys. 143 (2015) 114704.


Energetic stability of adsorbed H in Pd and Pt nanoparticles in a more realistic environment.

S.M. Kozlov, H.A. Aleksandrov, K.M. Neyman.

J. Phys. Chem. C 119 (2015) 5180.


Theoretical Study of the Stoichiometric and Reduced Ce-Doped TiO2 Anatase (001) Surfaces.

A.R. Albuquerque, A. Bruix, J.R. Sambrano, F. Illas.

J. Phys. Chem. C 119 (2015) 4805.


How does the water solvent and glutathione ligands affect the structure and the electronic properties of Au25(SR)18-?.

V. Rojas-Cervellera, C. Rovira, J. Akola.

J. Phys. Chem. Lett. 6 (2015) 3859.


Reactivity of the Free and (5,5)-Carbon Nanotube-Supported AuPt Bimetallic Clusters towards O2 Activation: A Theoretical Study.

F. Shojael, M. Mousavi, F. Nazari, F. Illas.

Phys. Chem. Chem. Phys17 (2015) 3659.


Structure and stability of reduced and oxidized mononuclear platinum species on nanostructured ceria from density functional modeling.

H.A. Aleksandrov, K.M. Neyman, G.N. Vayssilov.

Phys. Chem. Chem. Phys. 17 (2015) 14551.


Intriguing Electrostatic Potential of CO: Negative Bond-Ends and Positive Bond- Cylindrical Surface.

H. Kim, V.D. Doan, W.J. Cho, R. Valero, Z. Aliakbar Tehrani, J.M.L. Jenica, K.S. Kim.

Sci. Rep. 5 (2015) 16307.


Fundamentals of Methanol Synthesis on Metal Carbide Based Catalysts: Activation of CO2 and H2.

S. Posada-Pérez, F. Viñes, J.A. Rodriguez, F. Illas.

Top. Catal. 58 (2015) 159.

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