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The IQTCUB is integrated by more than 60 researchers, experts in several fields of the Theoretical and Computational Chemistry
- About IQTC
  The Institute of Theoretical and Computational Chemistry of the Universitat de Barcelona (IQTCUB) is integrated by more than 60 researchers, experts in several fields of the Theoretical and Computational Chemistry. The research activity carried out at the IQTCUB covers methods and computational tools development, application of several techniques of electronic structures and simulation to problems in materials science, the study of reactivity and reaction dynamics in chemical reactions as well as of biological systems and soft-matter. The main goal is to generate synergies between researchers encouraging the interdisciplinary activities that allow to tackle new challenges. Another important goal is to share expertise in handling the computational resources, which are the main tools in this type of research. See the IQTCUB director’s welcome. For a more detailed information see the 2017 IQTCUB Scientific Activity Report and the XRQTC disseminating video.
- Director’s welcome
  The Institute of Theoretical and Computational Chemistry of the Universitat de Barcelona (IQTCUB) was created by the university Government Board on 27th November 2007 involving professors and researchers of different departments of the Faculties of Chemistry and Physics of the Universitat de Barcelona. Nowadays, also some groups of the Faculty of Pharmacy belong to the Institute. The common theme of the research projects conducted at the Institute is the use of methods that are rooted in quantum chemistry, recently it is also open to experimental groups of our Departments with deep collaborations with those focusing on computational chemistry. This should help to increase the multidisciplinary character of our research. Although traditionally the research at IQTCUB is mainly focused on chemistry, it is different from one would expect of a traditional chemist. Indeed, the common tools employed by the researchers at IQTCUB do not belong to a typical laboratory, but to a virtual computational “laboratory”. This “laboratory” is usually a gateway to our computational resources or to the supercomputing centers with even larger computacional facilities. The main goal of theoretical and computational chemistry is to achieve a detailed understanding of chemical and physical processes in order to assist in the interpretation…
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  Direction team Prof. Eliseo Ruiz Sabin Director Prof. Jordi Poater Teixidor Secretary Prof. Iberio de P. Ribeiro Moreira Treasurer Prof. Francesc Illas i Riera Board Member
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  Here are of the annual IQTCUB activity reports that are available to download: IQTCUB report of 2018 ( CAT | ENG ) IQTCUB report of 2017 ( CAT | ENG ) IQTCUB report of 2016 ( CAT | ENG ) IQTCUB report of 2015 ( CAT | ENG ) IQTCUB report of 2014 ( CAT | ENG ) IQTCUB report of 2013 ( CAT | ENG ) IQTCUB report of 2012 ( CAT | ENG ) IQTCUB report of 2011 ( CAT ) IQTCUB report of 2010 ( CAT ) IQTCUB report of 2009 and 2008 ( CAT )
- XRQTC disseminating video
  You are welcome to see this video elaborated by XRQTC.This is a project done with the support of Direccio General de Recerca de la Generalitat de Catalunya through AGAUR. Authors: Xavier Gimenez (UB), Lourdes Vega (Matgas), Jean Didier Marechal (UAB).
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The IQTC is working in three main Research Areas and publishes 150 articles in the most prestigious international Journals
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Research Highlights

Home | Highlights 2017

Oxide-based nanomaterials for fuel cell catalysis: The interplay between supported Pt atoms and particles

Oxide-based nanomaterials for fuel cell catalysis: The interplay between supported Pt atoms and particles

Y. Lykhach, A. Bruix, S. Fabris, V. Potin, I. Matolínová, V. Matolín, J. Libuda, K. M.Neyman.
Catal. Sci. Technol., 7 (2017) 4315.

2017 line2 f

Cover image of the Themed Issue on Single atom
catalysis illustrating interplay of single supported on
ceria Pt atoms in the catalyst at rest and small Pt
clusters formed from such single atoms at the working
fuel cell conditions of H₂ dissociation and oxidation

The concept of single atom catalysis offers maximum noble metal efficiency of lowcost catalytic materials. We presented our experimental and theoretical modelling efforts to fabricate and characterize single atom anode fuel cell catalysts on nanostructured ceria. The remarkable performance and durability of these catalysts with ultra-low Pt loading is related to the interplay between two states associated with supported atomically dispersed Pt and subnanometer Pt particles. These two states result from strong interactions between Pt and nanostructured ceria that yield atomic Pt species under oxidizing conditions and small Pt particles under reducing conditions. The square-planar O₄ site on small {100} terraces is the key structural element on the surface of ceria nanoparticles where atomic Pt is anchored as Pt²⁺. The conversion of Pt²⁺ species to Pt particles is triggered by a redox Ce⁴⁺/Ce³⁺ process. The abundance of adsorption sites similar to those on the {100} terraces determines the ideal (maximum) Pt loading in Pt–CeO_x films that still allows reversible switching between Pt atoms and small particles yielding high activity and durability of such smart catalysts during fuel cell operation.