Francesc Illas

Research interests

Publications

• MXenes: New Horizons in Catalysis

  ACS Catalysis · 2020 · 10.1021/acscatal.0c03106

• CO 2 abatement using two-dimensional MXene carbides

  Journal of Materials Chemistry A · 2018 · 10.1039/c7ta11379j

• An Empirical, yet Practical Way To Predict the Band Gap in Solids by Using Density Functional Band Structure Calculations

  The Journal of Physical Chemistry C · 2017 · 10.1021/acs.jpcc.7b07421

• Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals

  Journal of Chemical Theory and Computation · 2014 · 10.1021/ct500532v

• The bending machine: CO 2 activation and hydrogenation on δ-MoC(001) and β-Mo 2 C(001) surfaces

  Physical Chemistry Chemical Physics · 2014 · 10.1039/c4cp01943a

• Maximum Noble‐Metal Efficiency in Catalytic Materials: Atomically Dispersed Surface Platinum

  Angewandte Chemie International Edition · 2014 · https://doi.org/10.1002/anie.201402342

• Establishing the Accuracy of Broadly Used Density Functionals in Describing Bulk Properties of Transition Metals

  Journal of Chemical Theory and Computation · 2013 · 10.1021/ct3010326

• CO2 hydrogenation on Au/TiC, Cu/TiC, and Ni/TiC catalysts: Production of CO, methanol, and methane

  Journal of Catalysis · 2013 · 10.1016/j.jcat.2013.07.023

• Atomic and electronic structure of molybdenum carbide phases: bulk and low Miller-index surfaces

  Physical Chemistry Chemical Physics · 2013 · 10.1039/c3cp51389k

• A New Type of Strong Metal–Support Interaction and the Production of H2 through the Transformation of Water on Pt/CeO2(111) and Pt/CeOx/TiO2(110) Catalysts

  Journal of the American Chemical Society · 2012 · https://doi.org/10.1021/ja302070k

• Support nanostructure boosts oxygen transfer to catalytically active platinum nanoparticles

  Nature Materials · 2011 · https://doi.org/10.1038/nmat2976

• Dramatic reduction of the oxygen vacancy formation energy in ceria particles: a possible key to their remarkable reactivity at the nanoscale

  Journal of Materials Chemistry · 2010 · 10.1039/c0jm01908a

• Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules

  The Journal of Chemical Physics · 2008 · 10.1063/1.2838987

• First-principles LDA + U and GGA + U study of cerium oxides: Dependence on the effective U parameter

  Physical Review B · 2007 · https://doi.org/10.1103/physrevb.75.035115

• A Molecular Mechanism for the Chemoselective Hydrogenation of Substituted Nitroaromatics with Nanoparticles of Gold on TiO2 Catalysts: A Cooperative Effect between Gold and the Support

  Journal of the American Chemical Society · 2007 · https://doi.org/10.1021/ja076721g

• A unified view of the theoretical description of magnetic coupling in molecular chemistry and solid state physics

  Physical Chemistry Chemical Physics · 2006 · 10.1039/b515732c

• A systematic density functional theory study of the electronic structure of bulk and (001) surface of transition-metals carbides

  The Journal of Chemical Physics · 2005 · 10.1063/1.1888370

• Effect of Fock exchange on the electronic structure and magnetic coupling in NiO

  Physical review. B, Condensed matter · 2002 · 10.1103/physrevb.65.155102

• Magnetic coupling in biradicals, binuclear complexes and wide-gap insulators: a survey of ab initio wave function and density functional theory approaches

  Theoretical Chemistry Accounts · 2000 · 10.1007/s002140000133

• Mechanisms responsible for chemical shifts of core-level binding energies and their relationship to chemical bonding

  Journal of Electron Spectroscopy and Related Phenomena · 1999 · 10.1016/s0368-2048(99)00048-1

• Antiferromagnetic Exchange Interactions from Hybrid Density Functional Theory

  Physical Review Letters · 1997 · 10.1103/physrevlett.79.1539

• Remarks on the Proper Use of the Broken Symmetry Approach to Magnetic Coupling

  The Journal of Physical Chemistry A · 1997 · 10.1021/jp9711757

• Origin of the Large N 1s Binding Energy in X-ray Photoelectron Spectra of Calcined Carbonaceous Materials

  Journal of the American Chemical Society · 1996 · https://doi.org/10.1021/ja960338m

• Ab Initio Cluster Model Calculations on the Chemisorption of CO2 and SO2 Probe Molecules on MgO and CaO (100) Surfaces. A Theoretical Measure of Oxide Basicity

  Journal of the American Chemical Society · 1994 · 10.1021/ja00101a038

• Decomposition of the chemisorption bond by constrained variations: Order of the variations and construction of the variational spaces

  The Journal of Chemical Physics · 1992 · 10.1063/1.462875

Current projects

No projects listed.