JC

Jose Luis Cagide Fajin

REQUIMTE LAQV Porto, Universidade do Porto, Universidade de Santiago de Compostela

Research areas: Materials Science · Materials Chemistry · Catalytic Processes in Materials Science · Electrocatalysts for Energy Conversion · Advanced Chemical Physics Studies

ORCID iD 0000-0002-3744-3249
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About

José L.C. Fajín graduated in Chemistry (5 years) by the University of Santiago de Compostela (USC) in 2002 and completed a PhD degree in Computational Chemistry in the Physical Chemistry Department of USC in 2006. The PhD thesis focused in the theoretical evaluation of Rotovibrational spectra of van der Waals complexes using high precise computational methods as the CCSD(T); this PhD thesis was awarded with the Extraordinary PhD prize by the USC. Further, in the same year J.L.C. Fajín obtained an one-year post-doctoral position in the Chemistry Department of the University of Porto to carry out a theoretical investigation focused in the study of the reactivity and energetic of small molecules adsorption on catalytic metallic surfaces. This position was renewed during four years, obtaining at the end of the fourth year (2010) a new post-doctoral position to carry out theoretical studies focus in the reactivity of catalytic systems of higher complexity than simple metallic surfaces; this postdoctoral position was actualized with a new postdoc of tree years starting in September of 2016. Since November of 2018 J.L.C. Fajín works as research assistant in LAQV@REQUIMTE associate laboratory.
During 2008-2011, J.L.C. Fajín visited the Computational Material Science Laboratory - Physical Chemistry Department - University of Barcelona directed by Professor Francesc Illas Riera one of the world leaders in the theoretical study of heterogeneous catalyzed reactions. The collaboration with the professor F. Illas led to important contributions in the field of theoretical studies in Catalysis.
During the PhD, post-doctoral and researcher periods, J.L.C. Fajín published 46 research articles in international peer review journals with an accumulated impact factor of 200 and more than 800 citations (h-index of 18). Four book chapters, two contribution to the AIP Conference Proceedings and a book correspondent to the PhD Thesis were also published by J.L.C. Fajín. Eight of the published articles correspond to publications in high impact factor journals (impact factor > 5) of the catalysis field [J. Catal. 289, 11 (2012); J. Catal. 276, 92 (2010); J. Catal. 268, 131 (2009); J. Catal. 313 (2014) 24], of the general chemistry field (Chem. Comm. 47, 8403 (2011)), of the environmental field (App. Catal. B-environ. 218, 199-207 (2017)) and of the computational chemistry field (J. Chem. Theor. Comput. 8, 1737 (2012); J. Chem. Theor. Comput. 12, 2121-2126(2016)). Further, in 38 of these articles as well as in two of the book chapters J.L.C. Fajín is the first author and the corresponding author in some of them. Furthermore, the results of the investigations carried out by José L.C. Fajín were presented in a rather large series of scientific meetings and conferences, being also funded by the FCT (CODECAT: COmputational DEsign of new CATalysts for the water gas shift reaction; Ref: PTDC/QUI-QUI/117439/2010) a research project aimed in the work carried out by J.L.C. Fajín during his post-doctoral period. Within the CODECAT research project J.L.C. Fajín advised the MBs researcher Artur Filipe Sucena Martíns Ferreira who worked in the theoretical investigation of metal atoms deposition on oxides.
The results obtained by J.L.C. Fajín during his post-doctoral periods allowed to obtain a series of descriptors for reactions based on the O--H bond break of water, alcohols and aldehydes on metallic surfaces (the water is the first and rate determining step in the industrial relevant Water Gas Shift reaction on copper based catalysts) or the oxygen dissociation on metallic and bimetallic systems [J. Catal. 276, 92 (2010); J. Catal. 268, 131 (2009); J. Catal. 313 (2014) 24; App. Catal. A-Gen 458, 90 (2013); J. Chem. Phys. 137, 034701 (2012); J. Phys. Chem. C 116, 10120 (2012)]. The main achievement of these studies is that the activation energy barrier for the O-H or O-O bond break on metallic catalysts can be obtained from descriptors as the adsorption energy of the reaction products using previous derived relationships. This approach was considered an important contribution to the theoretical design of catalysts with improved characteristics, allowing an easy screening of a large series metallic catalysts.

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Publications (66)