Josep M Ricart | Universitat Rovira i Virgili (original) (raw)

Josep M Ricart

Full Professor of Chemical Physics at Universitat Rovira i Virgili, Tarragona, Catalonia, Spain.Doing research in heterogeneous catalysis, surfaces and nanoparticles.

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Papers by Josep M Ricart

Research paper thumbnail of A theoretical investigation of the binding of TiCl to MgCl2

Surface Science, Sep 1, 2001

ABSTRACT The structure of the (0001) surface of the α-MgCl2 crystal has been investigated using D... more ABSTRACT The structure of the (0001) surface of the α-MgCl2 crystal has been investigated using DFT-GGA periodic calculations. The calculated surface relaxation is in agreement with LEED measurements. Motivated for the use of MgCl2 as support for the Ziegler–Natta reaction, we have studied the adsorption of the catalyst (titanium chlorides as monomers or dimers) on the (100) and (110) MgCl2 surfaces. The structures of adsorbed species are close to those previously found on cluster models: bridging chlorine atoms connect the Ti to the Mg atoms and the systems remain in high spin states. The (0001) surface is the most stable face of the α-MgCl2 crystal; however it is Cl-terminated and henceforth poorly reactive; it had been suggested to deposit metallic Mg in order to improve its reactivity. Our modelling explains the failure of this tentative; the interaction between the deposited metal and the surface is repulsive and uncharged Mg atom does not bind.

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Research paper thumbnail of Química cuántica en materia condensada: aplicación al estudio de superficies, quimisorción, catálisis heterogénea y propiedades de sólidos

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Research paper thumbnail of NN Bond Cleavage by Tantalum Hydride Complexes: Mechanistic Insights and Reactivity

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Research paper thumbnail of Molecular structure and vibrational frequencies of AlxOy (x=1,2; y⩽3) derived from ab initio calculations

Chemical Physics Letters, Mar 1, 1988

ABSTRACT

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Research paper thumbnail of Selectivity Control for the Catalytic 1,3-Butadiene Hydrogenation on Pt(111) and Pd(111) Surfaces: Radical versus Closed-Shell Intermediates

Journal of Physical Chemistry B, Jul 1, 2005

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Research paper thumbnail of Reductive Hydrogenation of Sulfido-Bridged Tantalum Alkyl Complexes: A Mechanistic Insight

Inorganic Chemistry, Jun 15, 2023

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Research paper thumbnail of Regioselectivity Control in Pd-Catalyzed Telomerization of Isoprene Enabled by Solvent and Ligand Selection

ACS Catalysis, Sep 9, 2020

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Research paper thumbnail of Conformational Analysis of Peptides Substrate of N-Glycosylation

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Research paper thumbnail of Conformational basis of N-glycosylation of proteins: conformational analysis of Ac-Asn-Ala-Thr-NH2

International Journal of Biological Macromolecules, Oct 1, 1983

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Research paper thumbnail of Cluster model study of the chemisorption of atomic carbon on Si(100) surfaces

Journal of Crystal Growth, Feb 1, 1997

ABSTRACT

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Research paper thumbnail of Growth and properties of Au nanowires

Molecular Simulation, Oct 1, 2009

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Research paper thumbnail of Performance of correlation functionals inab initiochemisorption cluster-model calculations: Alkali metals on Si(111)

Physical review, Oct 15, 1995

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Research paper thumbnail of Bulk properties of diamond and silicon by the MINDO/3 crystalline orbital approximation

Journal of Molecular Structure-theochem, Feb 1, 1985

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Research paper thumbnail of Valence bond reading of ab initio molecular orbital cluster model wavefunctions: the nature of chemical bond in corundum

Journal of Electron Spectroscopy and Related Phenomena, Aug 1, 1994

ABSTRACT

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Research paper thumbnail of An ab initio study of the interaction of atomic hydrogen with cluster models simulating the (100) and (110) silver surfaces

Journal of electroanalytical chemistry and interfacial electrochemistry, Dec 1, 1985

ABSTRACT

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Research paper thumbnail of Understanding the mechanism of transition metal-free <i>anti</i> addition to alkynes: the selenoboration case

Catalysis Science & Technology, 2018

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Research paper thumbnail of New Insights into the Structure of the C-Terminated β-Mo<sub>2</sub>C (001) Surface from First-Principles Calculations

Journal of Physical Chemistry C, Aug 12, 2014

ABSTRACT Periodic density functional theory (DFT) calculations have been used to study the stabil... more ABSTRACT Periodic density functional theory (DFT) calculations have been used to study the stability of five different C-terminations of the Mo2C(001) surface in the most stable orthorhombic (β) phase of this important material. The different terminations all have similar values of the work function or atomic charges, indicating a similar electronic structure, although the analysis of the cleavage energy suggests that the non polar C-terminated surfaces will be the extended terminations seen under thermodynamic equilibrium. Nevertheless, the calculated DFT cleavage energy values together with statistical arguments indicate that different C-terminated motifs are likely to coexist even at temperatures just below annealing conditions.

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Research paper thumbnail of MINDO/3 calculations for periodic systems

Chemical Physics Letters, Jul 1, 1984

ABSTRACT

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Research paper thumbnail of Vibrational frequencies of halogens adsorbed on Ag (100) based on ab initio cluster model calculations

Journal of electroanalytical chemistry and interfacial electrochemistry, Mar 1, 1986

ABSTRACT

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Research paper thumbnail of Understanding the Regioselectivity of Aromatic Hydroxylation over Divanadium-Substituted γ-Keggin Polyoxotungstate

ACS Catalysis, Nov 15, 2017

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Research paper thumbnail of A theoretical investigation of the binding of TiCl to MgCl2

Surface Science, Sep 1, 2001

ABSTRACT The structure of the (0001) surface of the α-MgCl2 crystal has been investigated using D... more ABSTRACT The structure of the (0001) surface of the α-MgCl2 crystal has been investigated using DFT-GGA periodic calculations. The calculated surface relaxation is in agreement with LEED measurements. Motivated for the use of MgCl2 as support for the Ziegler–Natta reaction, we have studied the adsorption of the catalyst (titanium chlorides as monomers or dimers) on the (100) and (110) MgCl2 surfaces. The structures of adsorbed species are close to those previously found on cluster models: bridging chlorine atoms connect the Ti to the Mg atoms and the systems remain in high spin states. The (0001) surface is the most stable face of the α-MgCl2 crystal; however it is Cl-terminated and henceforth poorly reactive; it had been suggested to deposit metallic Mg in order to improve its reactivity. Our modelling explains the failure of this tentative; the interaction between the deposited metal and the surface is repulsive and uncharged Mg atom does not bind.

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Química cuántica en materia condensada: aplicación al estudio de superficies, quimisorción, catálisis heterogénea y propiedades de sólidos

Bookmarks Related papers MentionsView impact

Research paper thumbnail of NN Bond Cleavage by Tantalum Hydride Complexes: Mechanistic Insights and Reactivity

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Molecular structure and vibrational frequencies of AlxOy (x=1,2; y⩽3) derived from ab initio calculations

Chemical Physics Letters, Mar 1, 1988

ABSTRACT

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Selectivity Control for the Catalytic 1,3-Butadiene Hydrogenation on Pt(111) and Pd(111) Surfaces: Radical versus Closed-Shell Intermediates

Journal of Physical Chemistry B, Jul 1, 2005

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Reductive Hydrogenation of Sulfido-Bridged Tantalum Alkyl Complexes: A Mechanistic Insight

Inorganic Chemistry, Jun 15, 2023

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Regioselectivity Control in Pd-Catalyzed Telomerization of Isoprene Enabled by Solvent and Ligand Selection

ACS Catalysis, Sep 9, 2020

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Conformational Analysis of Peptides Substrate of N-Glycosylation

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Conformational basis of N-glycosylation of proteins: conformational analysis of Ac-Asn-Ala-Thr-NH2

International Journal of Biological Macromolecules, Oct 1, 1983

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Cluster model study of the chemisorption of atomic carbon on Si(100) surfaces

Journal of Crystal Growth, Feb 1, 1997

ABSTRACT

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Growth and properties of Au nanowires

Molecular Simulation, Oct 1, 2009

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Performance of correlation functionals inab initiochemisorption cluster-model calculations: Alkali metals on Si(111)

Physical review, Oct 15, 1995

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Bulk properties of diamond and silicon by the MINDO/3 crystalline orbital approximation

Journal of Molecular Structure-theochem, Feb 1, 1985

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Valence bond reading of ab initio molecular orbital cluster model wavefunctions: the nature of chemical bond in corundum

Journal of Electron Spectroscopy and Related Phenomena, Aug 1, 1994

ABSTRACT

Bookmarks Related papers MentionsView impact

Research paper thumbnail of An ab initio study of the interaction of atomic hydrogen with cluster models simulating the (100) and (110) silver surfaces

Journal of electroanalytical chemistry and interfacial electrochemistry, Dec 1, 1985

ABSTRACT

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Understanding the mechanism of transition metal-free <i>anti</i> addition to alkynes: the selenoboration case

Catalysis Science & Technology, 2018

Bookmarks Related papers MentionsView impact

Research paper thumbnail of New Insights into the Structure of the C-Terminated β-Mo<sub>2</sub>C (001) Surface from First-Principles Calculations

Journal of Physical Chemistry C, Aug 12, 2014

ABSTRACT Periodic density functional theory (DFT) calculations have been used to study the stabil... more ABSTRACT Periodic density functional theory (DFT) calculations have been used to study the stability of five different C-terminations of the Mo2C(001) surface in the most stable orthorhombic (β) phase of this important material. The different terminations all have similar values of the work function or atomic charges, indicating a similar electronic structure, although the analysis of the cleavage energy suggests that the non polar C-terminated surfaces will be the extended terminations seen under thermodynamic equilibrium. Nevertheless, the calculated DFT cleavage energy values together with statistical arguments indicate that different C-terminated motifs are likely to coexist even at temperatures just below annealing conditions.

Bookmarks Related papers MentionsView impact

Research paper thumbnail of MINDO/3 calculations for periodic systems

Chemical Physics Letters, Jul 1, 1984

ABSTRACT

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Vibrational frequencies of halogens adsorbed on Ag (100) based on ab initio cluster model calculations

Journal of electroanalytical chemistry and interfacial electrochemistry, Mar 1, 1986

ABSTRACT

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Understanding the Regioselectivity of Aromatic Hydroxylation over Divanadium-Substituted γ-Keggin Polyoxotungstate

ACS Catalysis, Nov 15, 2017

Bookmarks Related papers MentionsView impact

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