Luís Mafra

Principal Researcher

Short CV

Luís Mafra is currently a Principal Researcher at CICECO - Aveiro Institute of Materials, University of Aveiro. In 2006, he obtained his PhD from the University of Aveiro & University of Caen (Laboratoire de Catalyse et Spectrochimie), France, specializing in solid-state Nuclear Magnetic Resonance (NMR) spectroscopy. Throughout this period, he developed novel NMR methodologies, specially employing 1H high-resolution CRAMPS NMR techniques to elucidate the structure of hybrid materials. His work also extended to the development of methods for observing quadrupolar nuclei.

In 2011, Luís Mafra was a Postdoctoral fellow at Max-Planck-Institut für Polymerforschung in Mainz, Germany. Published ca. 100 in Scientific Citation Index (SCI) journals, 5 book chapters and delivered around 60 talks and invited talks at conferences worldwide. Since 2010, he has been involved in technology transfer and collaborative research with various private entities, fostering connections between academia and industry.

Received various honors & awards, including: 2020 - European Research Council (ERC) Consolidator Grant; 2014 - promoted to Principal Researcher under the national “Investigator FCT” competitive program. He was conferred the honorary title of Senior Lecturer at the University of Sydney (Australia) in 2014 and was a guest scientist at the University of Oviedo (Spain) in 2012. His early achievements include being the recipient of Celestino da Costa/Jean Perrin prize in 2006 and the António Xavier Bruker prize in 2009. He is a member of the editorial board of Solid-state NMR (Elsevier) and regularly participates as a reviewer for projects & research programs by governmental funding agencies across multiple countries.

Present Research Interests. Revolve around the synergetic application of solid-state NMR techniques, diffraction, and computational methods. Luís Mafra’s investigations focus on unraveling intermolecular interactions in small molecule pharmaceuticals, studying the structure of acid sites in heterogeneous porous catalysts, and probing CO2-sorption mechanisms at the surface of porous materials.

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Scopus ID: 8877889600

Scientific Interests

My research interests include the combination of advanced solid‐state (SSNMR) techniques with computational methods to study crystal packing interactions in small molecule powdered pharmaceuticals, and acidity in microporous materials (mostly zeolites) relevant for heterogeneous catalysis. Over the last years, I became interested in studying modified (porous) silica chemisorbents relevant for post- and pre-combustion CO2 capture applications. My main interest lies in the tandem use of SSNMR methods and modeling to study CO2 speciation at material’s surfaces using labeled gases containing NMR‐friendly isotopes. I try to develop NMR methodologies suitable to study at the atomic scale the CO2-sorption mechanism in a variety of porous sorbents either in pure CO2, binary mixtures or more complex gas compositions of industrial relevance.

Present Research Group

Present members:


- Supervision of Paul Wiper (postdoctoral worker). Project between UA and BP Amoco Chemical Company and BP Chemicals, Ltd: Development and application of high-resolution solid-state NMR methods to study molecular sieve catalysts of industrial interest.
- Supervision (with Prof. João Rocha and Prof. Beat Meier, ETH Zürich) of Mariana Sardo (postdoctoral worker). Project: Employing high-resolution solid-state NMR at high magic-angle spinning frequencies for structural determination of microcrystalline proteins. (SFRH/BPD/65978/2009).
- Co-supervision (with Prof. João Rocha) of Sérgio Santos (postdoctoral worker). Project: NMR crystallography of powdered solids: a combined computational and experimental investigation. (SFRH/BPD/64752/2009).
- Supervision (in co-tutelle with Prof. Santiago García-Granda, Univ. of Oviedo, Spain) of Oleksii Pustovarenko (PhD student). Project: Modifications of nanoporous hybrid materials for gas conversion. November 2011
- Supervision (with Dr. Eurico Cabrita) of Lin Tian (postdoctoral worker). Project: Development of high-resolution 1H solid-state NMR methods and applications on materials and molecules of biological interest. (PTDC/QUIQUI/ 100998/2008).


Former members:


June 2011 - June 2012
-Supervision (with Dr. José Gomes) of Carlos Rezende (BI grant holder). Project: Development of high-resolution 1H solid-state NMR methods and applications on materials and molecules of biological interest. (PTDC/QUIQUI/ 100998/2008).
March 2011 - June 2011
-Co-supervision (with Dr. Juergen Senker, University of Bayreuth, Germany) of Julia Wack (visitor PhD student). January 2010 - August 2011
-Co-supervision of Yin-feng Han (postdoctoral worker). Project: Design, synthesis and properties of multi-functional transition-lanthanide chiral metal-bioorganic frameworks. (SFRH/BPD/46268/2009).
October 2009 - October 2010
-Supervision of Inês Alves under Initiation Research Grant (BII). Project: Estudos de RMN de materiais com interesse biológico e farmacológico. English translation: NMR studies of materials of biological and pharmaceutical interest. (BII 09 - CICECO).
Since April 2008
-Supervision of Renée Siegel (postdoctoral worker) in methodological developments involving quadrupolar and 1H spins and applications using solid-state NMR spectroscopy. (SFRH/BPD/44355/2008).
January 2008 - January 2009
Co-supervision of Leonel Alegre (postdoctoral worker). Project: From ancient pigments to modern paints: unveiling the secrets of Art with a little help from Nuclear Magnetic Resonance techniques. (SFRH/BPD/40505/2007).
October 2007 - August 2008
Supervision of Cristina Coelho (postdoctoral worker). Project: Development and application of 1H high-resolution NMR techniques to study hybrid solid materials. (SFRH/BPD/34136/2006).
July - August 2007
Supervision of Irina Stan, visiting Ph.D. student from Laboratoire de Catalyse et Spectrochimie, Université de Caen. Project: Basic concepts of solid-state NMR and optimisation of the 1H-14N R3 HETCOR sequence.

Present projects

Selected Publications

Čendak, T., Sequeira, L., Sardo, M., Valente, A., Pinto, M. P., Mafra, L., Detecting proton-transfer in CO2 species chemisorbed on amine-modifi ed mesoporous silicas using 13 C NMR chemical shift anisotropy and smart control of amine surface density. Chem. Eur. J., 2018, Accepted.

Mafra, L., Čendak, T., Schneider, S., Wiper, P. V., Pires, J., Gomes, J. R. B., Pinto, M., The structure of chemisorbed CO 2 species in amine-functionalized mesoporous silicas studied by solid-state NMR and computer modeling. J. Am. Chem. Soc., 139 (2017) 389-408.

Wiper, P. V., Amelse, J., Mafra, L., Multinuclear solid-state NMR characterization of the Brønsted/Lewis acid properties in the BP HAMS-1B (H-[B]-ZSM-5) borosilicate molecular sieve using adsorbed TMPO and TBPO probe molecules. J. Catal., 316 (2014) 240-250.

Mafra, L. and Klinowski, J., Advanced solid-state NMR techniques for the study of molecular sieves. In Encyclopedia of Magnetic Resonance, (Eds Harris, R.K. and Wasylishen, R.), Wiley, 2012, (DOI: 10.1002/9780470034590.emrstm1307).

Mafra, L., Santos, S.M., Siegel, R., Alves, I., Paz, F., Dudenko, D. and Spiess, H. W., Packing interactions in hydrated and anhydrous forms of the antibiotic Ciprofloxacin: a solid-state NMR, X-ray diffraction and computer simulation study. J. Am. Chem. Soc., 134 (2012) 71-74.

Sardo, M., Siegel, R., Santos, S. M., Rocha, J., Gomes, J. R. B., Mafra, L., Combining Multinuclear High-Resolution Solid-State MAS NMR and Computational Methods for Resonance Assignment of Glutathione Tripeptide. J. Phys. Chem. A, 116 (2012) 6711-6719.

Siegel, R., Domingues, E., De Sousa, R., Jérôme, F., Morais, C. M., Bion, N., Ferreira, P., Mafra, L., Understanding the high catalytic activity of propylsulfonic acid-functionalized periodic mesoporous benzenesilicas by high-resolution 1H solid-state NMR spectroscopy. J. Mater. Chem., 22 (2012) 7412-7419.

Mafra, L., Siegel, R., Fernandez, C., Schneider, D., Aussenac, F. and Rocha, J., High-resolution 1H homonuclear dipolar recoupling NMR spectra of biological solids at MAS rates up to 67 kHz. J. Magn. Reson., 199 (2009) 111-114.

Ongoing Supervisions


A Pan-European Solid-State NMR Infrastructure for Chemistry-Enabling Access (PANACEA)

PartnerEuropean Comission
The chemicals industry is one of Europe’s largest manufacturing sectors. Its modernisation relies on the capacity for atomic-level investigation of increasingly complex solid substrates in multifaceted research areas. Advances have been made in the development and use of solid-state nuclear magnetic resonance (NMR) spectroscopy, a powe...

Compreender os mecanismos de sorção em silicatos de Li e Na usados como sorventes de captura de CO2 nos processos de pré/pós- combustão : estratégias para síntese e RMN do estado sólido. (DRI/INDIA/0518/2020)

CoordinatorFundação para a Ciência e a Tecnologia
Captura de CO2; Silicatos de lítio; Propriedades sorventes; RMN do estado sólido

Rationale design of sustainable porous organosilicas for optimal CO2 uptake from biogas (GRACE)

PartnerEuropean Comission
Biomethane shows good promise as a fuel for the circular economy, but it is often contaminated with CO2 that must be removed. While this is traditionally done using liquid amine adsorbents, they suffer from chemical instability and high energy costs. The EU-funded GRACE project will help design a new generation of solid sorbents which c...

Redox-active Metal-Organic Frameworks as Electrode Materials for Lithium-Ion Batteries (RedoxMOFs)

PartnerFundação para a Ciência e a Tecnologia
One of the main concerns of modern society is reducing its dependence on fossil fuels. Due to their low cost and low environmental impact, electrical energy storage devices are among the most promising alternatives to conventional fossil fuels, as the electricity generated from renewable sources may be efficiently stored. In particular, lithium-...

Unveiling CO2 chemisorption mechanisms in solid adsorbents via surface-enhanced ex(in)-situ NMR (NMR4CO2)

CoordinatorEuropean Comission
Reaching a record high of 32.5 gigatonnes in 2017, global CO2 emissions from fossil fuel combustion continue to increase. Adsorption is considered a viable technology to reduce CO2 emissions. Because of its lower regeneration cost, amine-modified porous silica (AMPS) is the most promising CO2-adsorbent material for replacing the decades-old liqu...

Advanced solid-state NMR methods to study CO2 capture mechanisms at variable pressures in nanoporous hybrids (IF/01401/2013/CP1162/CT0012)

CoordinatorFundação para a Ciência e a Tecnologia

Can the carbon and nitrogen linkage patterns reveal the origin of the water-soluble organic matter in atmospheric aerosols? (PTDC/AAG-MAA/2584/2012)

PartnerFundação para a Ciência e a Tecnologia
Atmospheric aerosols Water-soluble organic matter Organic nitrogen Organic aerosols origin

Delivery vehicles of therapeutic gasotransmitters NO and H2S based on nanoporous materials (PTDC/MED-QUI/28721/2017)

PartnerFundação para a Ciência e a Tecnologia

Desenvolvimento de microdispositivos flexiveis a base de microagulhas de biocimento composito para administracao transdermica de fármacos; (FlexMicroDerm)

PartnerFundação para a Ciência e a Tecnologia

Desenvolvimento de novos materiais piezoele?tricos baseados em de pepti?deos auto- organizado nanoestruturados (BioPiezo)

PartnerFundação para a Ciência e a Tecnologia

Design of acid-functionalised periodic mesoporous organosilica catalysts for reactions with/in water (PTDC/QUI-QUI/113678/2009)

PartnerFundação para a Ciência e a Tecnologia
mesoporous materials heterogeneous catalysis acid catalysts organic-inorganic hybrids

Development of High-Resolution 1h Solid-State NMR Methods and Applications on Materials and Molecules of Biological Interest (PTDC/QUI-QUI/100998/2008)

CoordinatorFundação para a Ciência e a Tecnologia
Solid-state NMR spectroscopy High-resolution NMR 1H CRAMPS Ultra-fast MAS

Especies de CO2 formadas a superficie de materiais porosos para aplicacoes ambientais caracterizadas por RMN de polarizacao nuclear dinamica (GAS2MAT-DNPSENS)

PartnerFundação para a Ciência e a Tecnologia

High-resolution solid-state NMR and powder diffraction two complementary techniques for the characterization of organic-inorganic hybrid nanomaterials based on metal phosphates (Acção Integrada Luso-Espanhola E-93/08)

CoordinatorOther National

Metal-Organic Frameworks as light harvesting nanomaterials (FOTOMOF)

Local CoordinatorFundação para a Ciência e a Tecnologia
Polímeros de coordenação; Aceitantes Perilenodiimida ; Material Fotoactivo Nanoestruturado; Conversão luz-electrões

Nano-sized Functional Metal-Organic Frameworks Based on Lanthanide Polyphosphonates (PTDC/QUI-QUI/098098/2008)

PartnerFundação para a Ciência e a Tecnologia
Metal-Organic Frameworks Crystal Engineering Photoluminescent thin films Heterogeneous Catalysts

Polymorphism in pharmaceuticals: new insights from NMR Crystallography (EXPL/QEQ-QFI/2078/2013)

PartnerFundação para a Ciência e a Tecnologia
Solid-state NMR spectroscopy Polymorphism in active pharmaceutical ingredients NMR Crystallography Dynamic nuclear polarization

Variable pressure solid-state NMR methods to study gas-surface interactions in nanoporous sorbent materials for industrial post/pre-combustion CO2 capture (PTDC/QEQ-QAN/6373/2014)

CoordinatorFundação para a Ciência e a Tecnologia
RMN do estado sólido in situ; Captura CO2 e contaminantes a pressão variável; Materiais híbridos inorgânicos-orgânicos; Industrial flue gas streams


Elucidating the Nature of the External Acid Sites of ZSM-5 Zeolites Using NMR Probe Molecules

Bornes, C; Stosic, D; Geraldes, CFGC; Mintova, S; Rocha, J; Mafra, L

Exploring Molecular Dynamics of Adsorbed CO2 Species in Amine- Modified Porous Silica by Solid-State NMR Relaxation

Fonseca, R; Vieira, R; Sardo, M; Marin-Montesinos, I*; Mafra, L*
2022, JOURNAL OF PHYSICAL CHEMISTRY C, 126, 30, 12582-12591.

Moisture effect on the separation of CO2/CH4 mixtures with amine-functionalised porous silicas

Pacheco, M; Bordonhos, M; Sardo, M; Afonso, R; Gomes, JRB; Mafra, L; Pinto, ML

Through-space hopping transport in an iodine-doped perylene-based metal-organic framework

Valente, G; Esteve-Rochina, M; Paracana, A; Rodriguez-Dieguez, A; Choquesillo-Lazarte, D; Orti, E; Calbo, J; Ilkaeva, M; Mafra, L; Hernandez-Rodriguez, MA; Rocha, J; Alves, H; Souto, M

2D Layered Dipeptide Crystals for Piezoelectric Applications

Zelenovskii, PS; Romanyuk, K; Liberato, MS; Brandao, P; Ferreira, FF; Kopyl, S; Mafra, LM; Alves, WA; Kholkin, AL
ISBN: 1616-3028

Hidden CO2 in Amine-Modified Porous Silicas Enables Full Quantitative NMR Identification of Physi- and Chemisorbed CO2 Species

Vieira, R*; Marin-Montesinos, I*; Pereira, J; Fonseca, R; Ilkaeva, M; Sardo, M; Mafra, L
2021, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 27, 14797-14806.
ISBN: 1932-7455

Unravelling moisture-induced CO2 chemisorption mechanisms in amine-modified sorbents at the molecular scale

Sardo, M; Afonso, R; Juzkow, J; Pacheco, M; Bordonhos, M; Pinto, ML; Gomes, JRB; Mafra, L
2021, JOURNAL OF MATERIALS CHEMISTRY A, 9, 9, 5542-5555.
ISBN: 2050-7496

What Is Being Measured with P-Bearing NMR Probe Molecules Adsorbed on Zeolites?

Bornes, C; Fischer, M; Amelse, JA; Geraldes, CFGC; Rocha, J; Mafra, L
ISBN: 1520-5126

Storage and delivery of H2S by microporous and mesoporous materials

Fernandes, AC; Pinto, R; Carvalho, S; Mafra, L; Rocha, J; Pinto, M; Antunes, F; Pires, J
ISBN: 1873-3093

Water-Soluble Polymeric Carbon Nitride Colloidal Nanoparticles for Highly Selective Quasi-Homogeneous Photocatalysis

Krivtsov, I; Mitoraj, D; Adler, C; Ilkaeva, M; Sardo, M; Mafra, L; Neumann, C; Turchanin, A; Li, CY; Dietzek, B; Leiter, R; Biskupek, J; Kaiser, U; Im, C; Kirchhoff, B; Jacob, T; Beranek, R
ISBN: 1521-3773

Characterisation of pharmaceutical solids combining NMR, X-ray diffraction and computer modelling

In María Angeles Canales (Eds.), Biophysical Techniques in Drug Discovery
Mariana Sardo, Inês Martins, Chiara Vladiskovic, M.Teresa Duarte, João Rocha, Norberto Masciocchi and Luís Mafra
2018, 120-169, Royal Society of Chemistry.
ISBN: 978-1-78262-733-3

Calculation of NMR Tensors

In Yuriy A. Abramov (Eds.), Computational Pharmaceutical Solid State Chemistry
L. Mafra, S. M. Santos, M. Sardo, F. Heather
2016, 287-329, John Wiley & Sons, Inc.
ISBN: 978-1-118-70074-7

Solid-state NMR applications in the structural elucidation of small molecules

In Cid, M-M and Bravo, J. (Eds.), Structure Elucidation in Organic Chemistry: The Search for the Right Tools
Sardo, M., Rocha, J. and Mafra, L.
2015, Wiley-VCH.
ISBN: 978-3-527-33336-3

Crystalline molecular sieves

In R. K. Harris and R. Wasylishen (Eds.), Encyclopedia of Magnetic Resonance
Mafra, L. and Klinowski, J.
2013, Chichester, John Wiley & Sons.
ISBN: 9780470034590

Advanced solid-state NMR techniques for the study of molecular sieves

In R. K. Harris and R. Wasylishen (Eds.), Encyclopedia of Magnetic Resonance
Mafra, L. and Klinowski, J.
2013, Chichester, John Wiley & Sons.
ISBN: 9780470034590

Structural Characterization of Zeolites by Advanced Solid State NMR Spectroscopic Methods

In Graham A. Webb (Eds.), Annual Reports on NMR Spectroscopy
Luís Mafra, José Alejandro Vidal-Moya, Teresa Blasco
2012, 77, New York, Elsevier.
ISBN: 978-0-12-408097-3

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