个人简介

Furio Corà is Professor of Computational Chemistry. His group currently consists of 1 postdoc (two to be appointed early in 2016), 4 PhD students and 1 MSci student. Computational research within his group covers several aspects of materials chemistry: from transition metal bearing compounds for interest as ferroic/multiferroic materials, ionic conductors and heterogeneous catalysts, to metal-free carbon nitride compounds and graphenes for energy applications. A common feature of computational research in the group is the interaction and integration with experiment; this is the central activity in a prestigious Programme Grant funded by EPSRC (EP/N004884, 2015-20), where Dr Cora leads the property prediction platform. He was worked at UCL since 2004 (2004-6: EPSRC Advanced Research Fellow; 2006-10: Lecturer and RCUK Fellow; 2000: Reader, 2016: Professor). Before this, he was at the Royal Institution of Great Britain where he has been a PhD student first and then postdoctoral research assistant with Prof Catlow, and EPSRC Advanced Research Fellow since 2001.

研究领域

Computational & Materials and Inorganic Chemistry

Computational solid state chemistry Transition metal oxides Functional Materials Zeolites and AlPOs Surface Chemistry and Catalysis Carbon Nitride Graphenes Predictive modelling

近期论文

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Santamaria-Perez, D., Thomson, A., Segura, A., Pellicer-Torres, J., Manjon, F. J., Cora, F., . . . McMillan, P. F. (2016). Metastable structural transformations and pressure-induced amorphization in natural (Mg,Fe)2SiO4 olivine under static compression: A raman spectroscopic study. American Mineralogist, 101 (7), 1642-1650. doi:10.2138/am-2016-5389CCBY Johnson, I. D., Luebke, M., Wu, O. Y., Makwana, N. M., Smales, G. J., Islam, H. U., . . . Darr, J. A. (2016). Pilot-scale continuous synthesis of a vanadium-doped LiFePO4/C nanocomposite high-rate cathodes for lithium-ion batteries. JOURNAL OF POWER SOURCES, 302, 410-418. doi:10.1016/j.jpowsour.2015.10.068 Kalidindi, S. B., Nayak, S., Briggs, M. E., Jansat, S., Katsoulidis, A. P., Miller, G. J., . . . Rosseinsky, M. J. (2015). Chemical and Structural Stability of Zirconium-based Metal-Organic Frameworks with Large Three-Dimensional Pores by Linker Engineering. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 54 (1), 221-226. doi:10.1002/anie.201406501 Mellan, T. A. (2015). DFT simulations of selected strongly correlated functional materials: electronic and redox properties of vanadium and manganese oxides (Doctoral dissertation). UCL. Ow, J. W. N. E., Musso, F., Bertuzzo, M., Alfredsson, M., & Corà, F. (2015). Doped apatites for novel solid oxide fuel cell applications. ECS Transactions, 68 (1), 529-537. doi:10.1149/06801.0529ecst Mellan, T. A., Cora, F., Grau-Crespo, R., & Ismail-Beigi, S. (2015). Importance of anisotropic Coulomb interaction in LaMnO3. PHYSICAL REVIEW B, 92 (8), ARTN 085151. doi:10.1103/PhysRevB.92.085151 Potter, M. E., Paterson, A. J., Mishra, B., Kelly, S. D., Bare, S. R., Cora, F., . . . Raja, R. (2015). Spectroscopic and Computational Insights on Catalytic Synergy in Bimetallic Aluminophosphate Catalysts. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 137 (26), 8534-8540. doi:10.1021/jacs.5b03734 Kalidindi, S. B., Nayak, S., Briggs, M. E., Jansat, S., Katsoulidis, A. P., Miller, G. J., . . . Slater, B. (2014). Chemical and Structural Stability of Zirconium-based Metal-Organic Frameworks with Large Three-Dimensional Pores by Linker Engineering. Angewandte Chemie - International Edition. doi:10.1002/anie.201406501 Belen Jorge, A., Corà, F., Sella, A., McMillan, P. F., & Brett, D. J. L. (2014). Electrochemical properties of graphitic carbon nitrides. International Journal of Nanotechnology, 11 (9-11), 737-746. doi:10.1504/IJNT.2014.063784 Belen Jorge, A., Dedigama, I., Mansor, N., Jervis, R., Corà, F., McMillan, P. F., & Brett, D. (2014). Graphitic Carbon Nitride Materials for Energy Applications. . Maurelli, S., Berlier, G., Chiesa, M., Musso, F., & Corà, F. (2014). Structure of the catalytic active sites in vanadium-doped aluminophosphate microporous materials. New evidence from spin density studies. Journal of Physical Chemistry C, 118 (34), 19879-19888. doi:10.1021/jp505896x Gómez-Hortigüela, L., Corà, F., & Catlow, C. R. A. (2013). Complementary mechanistic properties of Fe- and Mn-doped aluminophosphates in the catalytic aerobic oxidation of hydrocarbons. Physical Chemistry Chemical Physics, 15 (18), 6870-6874. doi:10.1039/c3cp51079d Mansor, N., Belen Jorge, A., Cora, F., Gibbs, C., Jervis, R., McMillan, P. F., . . . Brett, D. J. L. (2013). Development of Graphitic-Carbon Nitride Materials as Catalyst Supports for Polymer Electrolyte Fuel Cells. ECS Transactions, 58 (1), 1767-1778. doi:10.1149/05801.1767ecst Jorge, A. B., Martin, D. J., Dhanoa, M. T. S., Rahman, A. S., Makwana, N., Tang, J., . . . McMillan, P. F. (2013). H2 and O2 evolution from water half-splitting reactions by graphitic carbon nitride materials. Journal of Physical Chemistry C, 117 (14), 7178-7185. doi:10.1021/jp4009338 Salamat, A., Briggs, R., Bouvier, P., Petitgirard, S., Dewaele, A., Cutler, M. E., . . . McMillan, P. F. (2013). High-pressure structural transformations of Sn up to 138 GPa: Angle-dispersive synchrotron x-ray diffraction study. PHYSICAL REVIEW B, 88 (10), ARTN 104104. doi:10.1103/PhysRevB.88.104104 Salamat, A., Deifallah, M., Cabrera, R. Q., Corà, F., & McMillan, P. F. (2013). Identification of new pillared-layered carbon nitride materials at high pressure. Sci Rep, 3, 2122-?. doi:10.1038/srep02122 Sayers, R., Schiffmann, F., Fearn, S., Kilner, J. A., Slater, B., Romani, S., . . . Rosseinsky, M. J. (2013). Internal activation strain and oxygen mobility in a thermally stable layered Fe3+ Oxide. Chemistry of Materials, 25 (17), 3441-3457. doi:10.1021/cm4013359 Li, M. -. R., Adem, U., McMitchell, S. R. C., Xu, Z., Thomas, C. I., Warren, J. E., . . . Claridge, J. B. (2012). A Polar Corundum Oxide Displaying Weak Ferromagnetism at Room Temperature. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134 (8), 3737-3747. doi:10.1021/ja208395z Corà, F., Gómez-Hortigüela, L., & Catlow, C. R. A. (2012). Aerobic oxidation of hydrocarbons in Mn-doped aluminophosphates: A computational perspective to understand mechanism and selectivity. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, 468 (2143), 2053-2069. doi:10.1098/rspa.2012.0046 Gomez-Hortigueela, L., Perez-Pariente, J., & Cora, F. (2012). Chiral distributions of dopants in microporous materials: A new concept of chirality. MICROPOROUS AND MESOPOROUS MATERIALS, 155, 14-15. doi:10.1016/j.micromeso.2012.01.013 Gomez-Hortigueela, L., Cora, F., & Catlow, C. R. A. (2012). Mechanism and Energetics of Secondary Oxidation Reactions in the Aerobic Oxidation of Hydrocarbons Catalyzed by Mn-Doped Nanoporous Aluminophosphates. JOURNAL OF PHYSICAL CHEMISTRY C, 116 (11), 6691-6702. doi:10.1021/jp301080f Derenne, S., Coelho, C., Anquetil, C., Szopa, C., Rahman, A. S., McMillan, P. F., . . . Bonhomme, C. (2012). New insights into the structure and chemistry of Titan's tholins via 13C and 15N solid state nuclear magnetic resonance spectroscopy. Icarus, 221 (2), 844-853. doi:10.1016/j.icarus.2012.03.003 Gomez-Hortigueela, L., Cora, F., & Catlow, C. R. A. (2011). Aerobic Oxidation of Hydrocarbons Catalyzed by Mn-Doped Nanoporous Aluminophosphates (II): Hydroperoxide Decomposition. ACS CATALYSIS, 1 (8), 945-955. doi:10.1021/cs2001169 Gomez-Hortigueela, L., Cora, F., & Catlow, C. R. A. (2011). Aerobic Oxidation of Hydrocarbons Catalyzed by Mn-Doped Nanoporous Aluminophosphates (III): Propagation Mechanism. ACS CATALYSIS, 1 (11), 1487-1497. doi:10.1021/cs200401f Gomez-Hortigueela, L., Cora, F., & Catlow, C. R. A. (2011). Aerobic Oxidation of Hydrocarbons Catalyzed by Mn-Doped Nanoporous Aluminophosphates (IV): Regeneration Mechanism. ACS CATALYSIS, 1 (11), 1475-1486. doi:10.1021/cs200402b