ITQ Seminar: “Gas Analysis Systems”

On Thursday March 21, at 10:00 a.m. , the “Gas Analysis Systems” seminar will begin at the Salón de Actos ITQ.

In this seminar, organized by the ITQ, CAtienza and InProcess Instruments, new systems of gas analysis by quadrupole mass spectrometry will be discussed, and there will be presentations by César Atienza (CAtienza), Adolf Goetz (InProcess Instruments), Patricia Concepción and Jose Manuel Serra (ITQ)


DOCTORAL THESIS: Inelastic Neutron Scattering study of Brønsted acidity in LTA zeolite

Thesis: “Inelastic Neutron Scattering study of Brønsted acidity in LTA zeolite”

Venue: Salón de Actos del ITQ

Date: Friday, March 15 at 12.00 pm

Presents: Tetiana Lemishko (Institut Laue-Langevin, Instituto de Tecnología Química (ITQ) UPV-CSIC)

Directors: Mónica Jiménez-Ruiz (Institut Laue-Langevin (Grenoble, France), German Sastre (Instituto de Tecnología Química (ITQ) UPV-CSIC, Universidad Politecnica de Valencia, España)

This thesis is dedicated to the study of acidity of LTA zeolites with Si/Al ratios 5 and 40 by using the technique of inelastic neutron scattering (INS) in combination with other techniques such as computational modeling and nuclear magnetic resonance (NMR) spectroscopy.

The catalytic properties of a zeolite depend strongly on its acidity, and this in turns depends on: the total number of acid sites, their individual strength, and their individual location. These three factors are strongly correlated. Geometric parameters that are defined by the location of the acid site (i.e., bond angles and lengths around the acid site) make a remarkable contribution to the acid strength.

There are several studies, found in literatures, typically done by Infrared (IR) or Nuclear magnetic resonance (NMR) technique and dedicated to acidity of zeolites. However, the hydrogen bending modes (200-1200 cm-1), which are found to be more sensitive to local environment, cannot be observed by this technique, since these bands overlap with strong bands of the vibrations of zeolitic framework (300-1800 cm-1).

INS technique used in this study allows to detect the bands of vibrations of hydrogen atoms in zeolites (including bending modes).

Moreover, this study shows that the combination of an extremely high quality of the samples and the sensitivity of the instrument allows to detect with high precision the acid sites of both high-silica and low-silica zeolites and obtain information about their position. This in its turn gives us the possibility to obtain the aluminium location in zeolites. In order to fully understand the INS spectra we performed ab-initio calculations that allow to interpret the experimental bands and choose a structural model that reproduces the probable location of acid sites in the sample.


CONFERENCE: “Sustainable Catalysts for Sustainable Chemistry” por Dr David Willock

Conference: “Sustainable Catalysts for Sustainable Chemistry” por Dr David Willock

Venue: Salón de Actos del ITQ

Date: Thursday, March 14, 2019 at 4:00 p.m.

Presents: Dr. David Willock from Cardiff University

The talk will cover mostly experimental work done on hydrogenation of
Levulinic acid (LA) to γ-Valerolactone (GVL) using Cu catalysts, with
supporting calculations.








Brief biography: Degree: Salford University, PhD: Queen Mary College,
University of London (1991). Then postdocs in University College
London and Liverpool before being appointed as lecturer in Cardiff in
1997. I have since been promoted to Senior Lecturer and now Reader.
Mostly my work is in the area of computational chemistry applied to

David Willock from Cardiff University

David Willock’s research group is concerned with the use of computer simulation to understand materials with a particular focus on catalysis and related areas.

Heterogeneous catalysis depends on the adsorption and reaction of molecules at a surface. The main materials of interest are metals, oxides, microporous structures and supported metal nanoparticles with calculations aimed at understanding the properties of these systems and the reactions that are catalysed on their surfaces.

Simulation of structure and properties at the molecular level is carried out using a combination of quantum chemical and atomic forcefield methodology. The development of Monte Carlo simulation for host/guest systems has allowed us to explore templating and shape selectivity in zeolites and to generate new models of the pore structure of polymer materials. Periodic DFT has been applied to the adsorption and isomerisation of ketones on Pt surfaces and the reactions of molecules at defects on oxides.

In most cases, collaboration with colleagues in spectroscopy, surface science and catalysis has been used to gain insight into the accuracy of the modelling protocols and provide a more rounded description of the “real world” system.

CONFERENCE: “Toward a control of distribution of Al atoms in zeolite framework” by Dr. Toshiyuki Yokoi

On Wednesday, March 13, the conference “Toward a control of distribution of Al atoms in zeolite framework” by Dr. Toshiyuki Yokoi, from TITECH de Tokio (Tokyo Institute of Technology), will take place at 12: 00 p.m. at the “Salón de Actos ITQ”.








Dr. Toshiyuki Yokoii

Nanospace Catalysis Unit, Institute of Innovative Research, Tokyo Institute of Technology

4259 Nagatsuta, Midori-ku, Yokohama 226-8503, Japan



I received a Ph.D. in 2004 from Yokohama National University, under the supervision of Prof. Tatsumi. Soon afterwards, I became a postdoctoral fellow in his group. Thereafter, I moved to The university of Tokyo and worked as an Assistant Professor of Professor Tatsuya Okubo from 2004 to 2006. I returned to the Tatsumi’s group in Catalytic Chemistry Division, Chemical Resources Laboratory, Tokyo Institute of Technology as an Assistant Professor in 2006. I was promoted to associate Professor in 2018. By the end of 2017, I will publish over 150 refereed papers. I first succeeded in synthesizing mesoporous silica by using anionic surfactant (Nature Mater. , 2004). I also succeeded in preparing the colloidal crystal of silica nanospheres 10 nm in size by using basic amino acids (J. Am. Chem. Soc., 2006, 128, 13664-13665).

I developed the preparation of the RTH-type zeolite without using organic-structure-directing agents (Angew. Chem. Int. Ed., 2009, 48, 9884-9887). Recently, I successfully developed a new catalyst for the MTO reaction with a high performance based on the CON-type zeolite (ACS Catalysis, 2015, 5, 4268–4275). Now, I am tackling the synthesis of zeolite with the T sites in the framework occupied by active elements, e.g., Al atoms, controlled (J. Phys. Chem. C, 2015, 119, 15303–15315).These achievements were nationally recognized and I was given the Japan Petroleum Institute Award for Encouragement of Research and Development in 2011 and the Catalysis Society of Japan Young Researcher’s Award in 2012.Since 2018, I have been an associate Professor, and a research unit leader of “Nanospace Catalysis Unit”, Institute of Innovative Research, Tokyo Institute of Technology. This unit focuses on nanospace materials such as zeolite and mesoporous materials, and aims to create nanospace catalyst that can make efficient use of diverse resources on the planet and that can contribute to the development of green production of chemical feedstocks and value-added chemicals

Toward a control of distribution of Al atoms in zeolite framework

The acidic properties of aluminosilicate-type zeolites originate from the presence of protons balancing the negative charge induced by the framework Al atoms in tetrahedral sites (T sites). The catalytic properties of zeolites depend on various factors such as pore structure, acid strength and acid amounts. In addition to these factors, recently, the location and distribution of Al atoms in the zeolite framework have been recognized as an important factor for activity and selectivity, because they would profoundly affect the accessibility of molecules to acid sites and the spatial constraints of the reaction field in the pores. Although zeolite researchers have seriously tackled the estimation of the distribution of framework Al atoms and their control in the framework, thus challenging issues have not been completely resolved to date [1]. We have developed a method for varying the distribution of Al atoms in the MFI framework, by choice of the cations, in particular OSDAs used [2]. Very recently, we have found a new class of ZSM-5 zeolite with Al atoms preferentially located at straight and sinusoidal channels by using pentaerythritol (PET) in combination with Na cation ([PET+Na]) (Fig. 1) [3-5].

Fig. 1 Strategy for preferential distribution of the Al atoms in narrow straight and/or sinusoidal channels of the MFI framework.

The CHA-type zeolites including chabazite, SAPO-34, SSZ-13, etc. have attracted much attention in expectation of selective catalysis. Recently, we have found a facile method for controlling the Al distribution in the CHA-type zeolite by varying the starting materials including fumed silica, aluminum hydroxide, the FAU-type zeolite [6].



  • a) M. Dusselier, M. A. Deimund, J. E. Schmidt, M. E. Davis, Catal. 5 (2015) 6078−6085, b) J.C. Vega-Vila, J.W. Harris, R. Gounder, J. Catal. 344 (2016) 108-120, c) M. Bernauer, E. Tabor, V. Pashkova, D. Kaucky, Z. Sobalík, B. Wichterlová, J. Dedecek, J. Catal. 344 (2016) 157-172, d) T. Liang, J. Chen, Z. Qin, J. Li, F. Wang, S. Wang, G. Wang, M. Dong, W. Fan, J. Wang, ACS. Catal. 6 (2016) 7311-7325.
  • Yokoi, H. Mochizuki, S. Namba, J.N. Kondo, T. Tatsumi, J. Phys. Chem. C, 119 (2015) 15303-15315.
  • Yokoi, H. Mochizuki, T. Biligetu, Y. Wang, T. Tatsumi, Chem. Lett., 46 (2107) 798-800.
  • Biligetu, Y. Wang, T. Nishitoba, R. Otomo, S. Park, H. Mochizuki, J.N. Kondo, T. Tatsumi, T. Yokoi, J. Catal., 353 (2107) 1–10.
  • Park, T. Biligetu, Y. Wang, T. Nishitoba, J.N. Kondo, T. Yokoi, Catalysis Today, 303 (2018) 64-70.
  • Nishitoba, N. Yoshida, J.N. Kondo and T. Yokoi, Ind. Eng. Chem. Res., 57 (2018) 3914–3922.




DOCTORAL THESIS : Nuevas rutas de síntesis de materiales porosos y su aplicación en procesos de separación

Doctoral Thesis

Presentation by: Sara Sáez Ferre

Location: Salón de Actos ITQ

Date: March 8, 2019 at 12.30 pm

Directed by: Dr. Pascual Oña Burgos and Prof. Fernando Rey García


INTERNATIONAL WOMEN´S DAY: “Woman and Science: a path to the future”

On Thursday, March 7, 2019, from 09:30 a.m., the “Women and science: a path to the future” will be held in the Assembly Hall of the Higher Technical School of Engineering of Roads, Canals and Ports of the UPV, on the occasion of the celebration of International Women’s Day.

Program and Registration link


DOCTORAL THESIS: Development of novel metal organic framework-based nanostructured materials …

”Development of novel metal organic framework-based nanostructured materials with biomedical applications”, presented by D. Alejandro Cabrera García and directed by Dr. Pablo Botella Asuncion

Friday February 22, 2019, 12:00h, Salón de Actos del ITQ.



DOCTORAL THESIS: “Model Studies on the Photorepair of (6-4) Dimeric Lesions of DNA”

”Model Studies on the Photorepair of (6-4) Dimeric Lesions of DNA”, presented by Ana Belén Fraga Timiraos and directed by Prof. Miguel Ángel Miranda Alonso and Dr. Virginie Lyria Lhiaubet.

Wednesday January 30, 2019, 11: 30h “Sala Agustín Alfaro” 3C ETSI Agronómica y del Medio Natural.

CONFERENCE: “Chemistry and sustainability” by Avelino Corma

As part of the cycle of conferences La Química y Tú, Avelino Corma, research professor of the ITQ (CSIC-UPV) will give the Conference “Chemistry and sustainability” on January 24 at 7:00 p.m. at La Casa de la Ciencia del CSIC in Valencia

More information

CONFERENCE: “Small molecule capture and conversion with metal-organic frameworks”

Next Friday, January 18, at 12.00h, the following talk will take place in the ITQ Assembly Hall:

“Small molecule capture and conversion with metal-organic frameworks” by Prof. Mircea Dinca, from the Massachusetts Institute of Technology (MIT):

“Small molecule capture and conversion with metal-organic frameworks” impartida por el Prof. Mircea Dinca, del Massachusetts Institute of Technology (MIT)