jose.fajin

José Luis C. Fajín
Post-doc Researcher
Integrated Member
Research Group
Theoretical & Computational Biochemistry
REQUIMTE, Facultade de Ciências, Universidade do Porto Rua do Campo Alegre, 687 Porto, P-4169-007 Portugal
Research Interests
Since November 2006, I am studying the adsorption and reactivity of different molecules on catalytic metals surfaces, nanoparticles and nanotubes. This study was started considering simple reactions as the O2, NO, H2, H2O dissociation or the CO, NO oxidation on metallic surfaces from a theoretically point of view (DFT methods) and, taking account also the low coordinated atoms and the surface doping effects in the catalysis. Further, the complexity of the study was increased with the consideration of processes as the Water Gas Shift reaction for which it was possible the derivation of relationships which allowed us the prediction of the catalytic activity of metal surfaces for this process, giving us a powerful tool for the design of new catalysts for this reaction. The NO reduction with CO is other complex process studied. Furthermore, the complexity of the research work was also increased by the consideration of catalytic systems of higher complexity as nanoparticles or nanotubes which were/are used in the study of the water dissociation. On the other hand, it is also being studied the formation of Self Assembled Monolayers (SAMs) of thiols (including Cysteine) on metallic surfaces and the Fischer-Tropsch synthesis.
Main publications
Teses

"Estudio Coupled Cluster de Potenciales de Interacción en Complejos de van der Waals", José Luis Cagide Fajín, CD06/065, ISBN: 84-9750-729-0, (2006)

Capítulos de livros

1. "Density functional treatment of interactions and chemical reactions at interfaces", José R.B. Gomes, José L.C. Fajín, Mª Natália D.S. Cordeiro, Catia Teixeira, Paula Gomes, R.S. Pillai, G. Novell-Leruth, Jordi Toda, Miguel A. Jorge. In "Density Functional Theory: Principles, Applications and Analysis". Nova Science Publisher, Inc.; Editors: Joseph Morin and Jean Marie Pelletier; New York, second quarter 2013; ISBN: 978-1-62417-955-6.

2. "Computational studies of reactions on solid catalysts: the O2 dissociation", José L.C. Fajín; J.R.B. Gomes. In "Recent Research Developments in Surface Science", Transworld Research Network, Rivandrum. Editor: Dr. S.G. Pandalai. 2013, in press.

Artigos em revistas de circulação internacional com arbitragem científica

1. "Accurate intermolecular ground state potential of the Ne-HCl van der Waals complex" Fajín, J.L.C.; López-Cacheiro, J.; Fernández, B. Journal of Chemical Physics, 121, 4599 (2004).

2. "Fluorobenzene-argon ground-state intermolecular potential energy surface" Fajín, J.L.C.; López-Cacheiro, J.; Fernández, B. Journal of Chemical Physics, 120, 8582 (2004).

3. "p-Difluorobenzene-Argon Ground State Intermolecular Potential Energy Surface" Fajin, J.L.C; Fernandez, B.; Felker, P.M. Journal of Physical Chemistry A, 109, 11602 (2005).

4. "The p-Difluorobenzene-Argon S1 Excited State Intermolecular Potential Energy Surface" Fajín, J.L.C.; Fernández, B.; Felker, P.M. Journal of Physical Chemistry A, 110, 13259 (2006).

5. "Accurate intermolecular ground state potential of the He-HCl van der Waals complex" Fajín, J.L.C.; Fernández, B. Chemical Physics Letters, 419, 55 (2006).

6. "Accurate intermolecular ground state potential of the He-HF van der Waals complex" Fajín, J.L.C.; Fernández, B.; Micosz, A.; Farrelly, D. Molecular Physics, 104, 1413 (2006).

7. "The Fluorobenzene-Argon S1 Excited-State Intermolecular Potential Energy Surface" Fajin, J.L.C., Capelo, S.B., Fernandez, B., Felker, P.M. Journal of Physical Chemistry A, 111, 7876 (2007).

8. "Rotational structure of small He-4 clusters seeded with HF, HCl, and HBr molecules". Ramilowski, J.A.; Mikosz, A.A.; Farrelly D.; Fajin, J.L.C; Fernandez B. Journal of Physical Chemistry A 111, 12275 (2007).

9. "Adsorption of atomic and molecular oxygen on the Au(321) surface: DFT study" Fajin, J.L.C; Cordeiro, M.N.D.S.; Gomes, J.R.B. Journal of Physical Chemistry C 111, 17311 (2007).

10. "DFT study of the Au(321) surface reconstruction by consecutive deposition of oxygen atoms" Fajin, J.L.C.; Cordeiro, M.N.D.S.; Gomes, J.R.B. Surface Science, 602, 424 (2008).

11. "Desirability-Based Methods of Multiobjective Optimization and Ranking for Global QSAR Studies. Filtering Safe and Potent Drug Candidates from Combinatorial Libraries" Cruz-Monteagudo, M.; Borges, F. Cordeiro, M.N.D.S.; Fajin, J.L.C.; Morell, C.; Molina-Ruiz, R.; Cañizares-Carmenate, Y.; Dominguez, E.R. Journal of Combinatorial Chemistry, 10, 897 (2008).

12. "DFT Study of the CO Oxidation on the Au(321) Surface" Fajin, J.L.C.; Cordeiro, M.N.D.S.; Gomes, J.R.B. Journal of Physical chemistry C, 112, 17291 (2008).

13. “The Role of Preadsorbed Atomic Hydrogen in the NO Dissociation on a Zigzag Stepped Gold Surface: A DFT Study” Fajín, J.L.C.; Cordeiro, M.N.D.S.; Gomes; J.R.B. Journal of Physical Chemistry C 113, 8864 (2009).

14. “Effect of the exchange-correlation potential and of surface relaxation on the description of the H2O dissociation on Cu(111)” Fajin, J.L.C.; Illas, F.; Gomes, J.R.B. Journal of Chemical Physics 130, 224702 (2009).

15. "Influence of step sites in the molecular mechanism of the water gas shift reaction catalyzed by copper" Fajín, J.L.C.; Cordeiro, M.N.D.S.; Illas, F.; Gomes, J.R.B. Journal of Catalysis, 268, 131 (2009).

16. "Water adsorption and dissociation on the Au(321) stepped surface" Fajin, J.L.C.; Cordeiro, M.N.D.S.; Gomes, J.R.B. Journal of Molecular Structure: THEOCHEM, 946, 51 (2010).

17. "Cluster and periodic DFT calculations of adsorption of hydroxyl on the Au(hkl) surfaces" Pessoa, A.M.; Fajín, J.L.C.; Gomes, J.R.B.; Cordeiro, M.N.D.S. Journal of Molecular Structure: THEOCHEM 946, 43 (2010).

18. "DFT study on the reaction of NO oxidation on a stepped gold surface" Fajín, J.L.C.; Cordeiro, M.N.D.S.; Gomes, J.R.B. Applied Catalysis A: General, 379, 111 (2010).

19. "Descriptors controlling the catalytic activity of metallic surfaces toward water splitting" Fajín, J.L.C.; Cordeiro, M. N. D. S.; Illas, F.; Gomes, J. R. B. Journal of Catalysis, 276, 92-100 (2010).

20. "DFT study on the NO oxidation on a flat gold surface model" Fajín, J.L.C.; Cordeiro, M.N.D.S.; Gomes, J.R.B. Chemical Physics Letters, 503, 129 (2011).

21. "On the theoretical understanding of the unexpected O2 activation by nanoporous gold" Fajín, J.L.C.; Cordeiro, M.N.D.S.; Gomes, J.R.B. Chem. Commun. 47, 8403-8405 (2011).

22. "Ionic and Radical Adsorption on the Au(hkl) surfaces: A DFT study" Pessoa, A. M.; Fajín, J. L. C.; Gomes, J. R. B.; Cordeiro, M. N. D. S. Surface Science, 606, 69 (2012)

23. "Catalytic Reactions on Model Gold Surfaces: Effect of Surface Steps and of Surface Doping" Fajín, J.L.C.; Cordeiro, M.N.D.S.; Gomes, J.R.B. Catalysts, 1, 40 (2011)

24. "Unraveling the Mechanism of NO Reduction by CO on Gold Based Catalysts" Fajín, J.L.C.; Cordeiro, M.N.D.S.; Gomes, J.R.B. Journal of Catalysis, 289, 11 (2012)

25. "On the Need for Spin Polarization in Heterogeneously Catalyzed Reactions on Nonmagnetic Metallic Surfaces" Fajín, J.L.C.; Cordeiro, M.N.D.S.; Gomes, J.R.B.; Illas, F. Journal of Chemical Theory and Computation, 8, 1737 - 1743 (2012).

26. "Water dissociation on Bimetallic Surfaces: General Trends" Fajín, J.L.C.; Cordeiro, M.N.D.S.; Gomes, J.R.B. Journal of Physical Chemistry C.116, pp. 10120 - 10128 (2012).

27. "Density Functional Theory Model Study of Size and Structure effects on Water Dissociation by Platinum Nanoparticles", José Luis Cagide Fajín; Albert Bruix; Maria Natália Dias Soeiro Cordeiro; José Richard Baptista Gomes; Francesc Illas. Journal of Chemical Physics.137,pp. 034701-(1) - 034701-(10) .

28. "A DFT study of the NO dissociation on gold surfaces doped with transition metals", José Luis C. Fajín; M.N.D.S. Cordeiro; J.R.B. Gomes. J. Chem. Phys. 2013, 138, 074701-(1-2).

29. "Electrochemical Oxidation of Tamoxifen Revisited", Garrido, J.M.P.J.; Quezada, E.; Fajin, J.L.C.; Cordeiro, M.N.D.S.; Garrido, E.M.P.J.; Borges, F. Int. J. Electrochem. Science, 8, 5710-5723 (2013).

30. "DFT study on the reaction of O2 dissociation catalyzed by gold surfaces doped with transition metal atoms" José Luis C. Fajín; M.N.D.S. Cordeiro; J.R.B. Gomes. App. Catal. A-Gen. 458 90–102 (2013).

31. "DFT Study of the Adsorption of D-(L-)Cysteine on Flat and Chiral Stepped Gold Surfaces" José Luis C. Fajín; J.R.B. Gomes; M.N.D.S. Cordeiro. Langmuir, 2013, in press. DOI: dx.doi.org/10.1021/la401057f

Publicações em actas de encontros científicos

Contribution to the Book of Proceedings: “Modeling and Simulation of New Materials” Tenth Granada Lectures, Granada, Spain 15-19 september 2008. AIP Conference Proceedings, Vol. 1091, Marro, Joaquín; Garrido, Pedro L.; Hurtado, Pablo I. (Eds.) 2009, 316 p., Hardcover, ISBN: 978-0-7354-0624-7. (p273-274)