Acetic acid ketonization on tetragonal zirconia: Role of surface reduction.

Tosoni, S. and Pacchioni, G.*.
Journal of Catalysis 344, 2016, 465-473.

Influence of alkyl chain length on sulfated zirconia catalysed batch and continuous esterification of carboxylic acids by light alcohols†‡.

Osatiashtiani, A.; Durndell, L. D.; Manayil,J. C; Adam F. Lee, A. F. and Wilson, K.*.
Green Chem. 18, 2016, 5529–5535.

The effect of the zeolite pore size on the Lewis acid strength of extra-framework cations†.

Thang, H. V.;a Frolich, K.b; Shamzhy, M.c Pavla Eliášova, P.c ; Rubeš, M.a; Čejka, J.c; Bulánek, R.b and Nachtigall, P.*a.
Phys. Chem. Chem. Phys. 2016, 18, 18063-18073.

The interaction of Pd clusters with the bulk and layered two-dimensional Silicalite-1 supports.

Morales-García, A.*; Rubeš, M. and Nachtigall, P.
Catalysis Today 2016, 277, 108-117.

Lamellar and pillared ZSM-5 zeolites modified with MgO and ZnO for catalytic fast-pyrolysis of eucalyptus woodchips.

Fermoso, J.a; Hernando, H.a; Jana, P.a; Moreno, I.a,b; Prech, J.c; Ochoa-Hernández, C.c; Pizarro, P.a,b; Coronado, J.M.a; Cejka, J.c,**; Serrano, D. P.a,b,*.
Catalysis Today 2016, 277(1), 171–181.

Effect of nanostructuring on the reactivity of zirconia: a DFT+U study of Au atom adsorption.

Ruiz Puigdollers, F. Illas, G. Pacchioni.
J. of Physical Chemistry C, 2016, 120, 17604-17612.

Direct hydrodeoxygenation of phenol over carbon-supported Rucatalysts: A computational study.

Miroslav Rubeˇsa, Junjie Heb, Petr Nachtigalla, Ota Bludsk´ya,b,∗
Journal of Molecular Catalysis A 423, 2016, 300-307.

Turning a Nonreducible into a Reducible Oxide via Nanostructuring: Opposite Behavior of Bulk ZrO2 and ZrO2 Nanoparticles Toward H2 Adsorption.

Antonio Ruiz Puigdollers, Sergio Tosoni, and Gianfranco Pacchioni*.
The Journal of Physical Chemestry 120, 2016, 15329−15337.

A DFT study of the acid–base properties of anatase TiO2 and tetragonal ZrO2 by adsorption of CO and CO2 probe molecules.

Hsin-Yi Tiffany Chen, Sergio Tosoni *, Gianfranco Pacchioni.
Surface Science 652, 2016, 163–171.

Evaluation of transition metal phosphides supported on ordered mesoporous materials as promising catalysts for phenol hydrodeoxygenation.

Berenguer, A.; Sankaranarayanan, T. M.; Gómez, G.; Moreno, I.; Coronado, J.M.; Pizarro, P. Serrano, D. P.*
Green Chemistry, 2016, 18, 1938.

Hierarchical mesoporous Pd/ZSM-5 for the selective catalytic hydrodeoxygenation of m-cresol to methylcyclohexane.

James A. Hunns,a Marta Arroyo,b Adam F. Lee,a José M. Escola,b David Serrano*bc and Karen Wilson*a.
Catal. Sci. Technol., 2016, 6, 2560.

Assessing biomass catalytic pyrolysis in terms of deoxygenation pathways and energy yields for the efficient production of advanced biofuels.

H. Hernando,a S. Jiménez-Sánchez,a J. Fermoso,a P. Pizarro,ab J. M. Coronado a and D. P. Serrano*ab.
Catal. Sci. Technol., 2016, 6, 2829.

Palladium clusters on graphene support: An ab initio study.

Rubes, M.; He, J.; Nachtigall, P. and Bludsky, O.*.
Chemical Phisic Letters, 2016, 56-63.

Deoxygenation of bio-oil over solid base catalysts: From model torealistic feeds.

Puértolas, B.; Keller, T. C.; Mitchell, S. and Pérez-Ramírez, J.*.
Applied Catalysis B: Environmental 184,  2016, 77–86.

Mesoporous sulfonic acid silicas for pyrolysis bio-oil upgrading via acetic acid esterification.

Manayil, J.C.; Inocencio, C. V. M.; Lee, A. F. and Wilson, K.*.
Green Chemistry, 2016, 18, 1387–1394.

Structure and Properties of Zirconia Nanoparticles from Density Functional Theory Calculations.

Puigdollers, A. P.; Illas, F. and Pacchioni, G.*.
The Journal of Physical Chemistry, 2016, 120, 4392−4402.

Understanding the Structure of Cationic Sites in Alkali Metal-Grafted USY Zeolites.

Keller, T. C.; Polozij, M.; Puértolas, B.; Thang, H. V.; Nachtigall, P. and Pérez-Ramírez, J.*.
The Journal of Physical Chemistry, 2016, 120, 4954−4960.

A DFT study of Ni clusters deposition on titania and zirconia (101) surfaces.

Tosoni, S.; Chen, H. T. and Pacchioni, G.*.
Surface Science,2016, 646, 230–238.

Optimization of bio-oil yields by demineralization of low quality biomass.

Stylianos D. Stefanidis a, b, Eleni Heracleous a, c, Despina Th. Patiaka a, Konstantinos G. Kalogiannis a, Chrysoula M. Michailof a, Angelos A. Lappas a, *.
Biomass and Bioenergy 83, 2015, 105-115.

Design of Base Zeolite Catalysts by Alkali-Metal Grafting in Alcoholic Media.

Keller, T. C.; Desai, K. D.; Mitchell, S.; and Pérez-Ramírez, J.*.
ACS Catalysis, 2015, 5 (9), 5388–5396.

Hydrothermally Stable, Conformal, Sulfated Zirconia Monolayer Catalysts for Glucose Conversion to 5-HMF.

Osatiashtiani, A.; Lee, A. F.; Granollers, M.; Brown, R.; Olivi, L.; Morales, G.; Melero, J. A. and Wilson, K.*.
ACS Catalysis, 2015, 5 (7), 4345-4352.

Adsorption of Ruthenium Atoms and Clusters on Anatase TiO2 and Tetragonal ZrO2(101) Surfaces: A Comparative DFT Study.

Chen, H. T. ;  Tosoni, S. and Pacchioni, G.*.  
The Journal of Physical Chemestry, 2014

Catalytic upgrading of bio-oils by esterification.

Ciddor, C.;  Bennett, J.; Hunns, J.; Wilson, K. and Lee, A. F. *.  
Journal of Chemical Technology and Biothecnolgoy, 2015.

Hydroxyapatite, an exceptional catalyst for the gas-phase deoxygenation of bio-oil by aldol condensation.

Rodrigues, E. G.; Keller, T. C.; Mitchell, S. and Pérez-Ramírez, J.*.  
Green Chemistry, 2014.

Generation of Basic Centers in High-Silica Zeolites and their Application in Gas-Phase Upgrading of Bio-Oil.

Keller, T. C.; Rodrigues, E. G. and Pérez-Ramírez, J.*.  
ChemSusChem, 2014, 7, 1729 – 1738.

Computational Investigation of the Lewis Acidity in Three-Dimensional and Corresponding Two-Dimensional Zeolites: UTL vs. IPC-1P.

Thang, H. V.;  Rubes, M.;  Bludsky, O. ; and Nachtigall, P.*. 
The Journal of Chemichal Chemstry, 2014. 

Theoretical investigation of layered zeolites with MWW topology: MCM-22P vs. MCM-56.

Položij, D. M; Thang, H. V.; Rubeš, M.; Eliášová, P.;  Čejka, J.  and Nachtigall, P.*.  
Dalton Trans, 2014.

Two-Dimensional Zeolites: Current Status and Perspective.

Roth, W. J.; Nachtigall, P.; Morris, R. E.; Čejka, J*.
Chemical Reviews, 2014, 114, 4807−4837.

Hierarchical high-silica zeolites as superior base catalysts.

Keller, T.C.; Isabettini, S.; Verboekend, D.; Rodrigues, E. G.; Pérez-Ramírez, J.*.   
Chemical Science, 2014, 5, 677-684.

The CASCATBEL project has received funding from the European Community's Seventh
Framework Programme FP7/2007-2013 under Grant Agreement nº 604307