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42 p, 10.7 MB |
BCN-M : a free computational tool for generating Wulff-like nanoparticle models with controlled stoichiometry
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González, Danilo (Universitat Autònoma de Barcelona. Departament de Química) ;
Camino, Bruno (Universitat Autònoma de Barcelona. Departament de Química) ;
Heras-Domingo, Javier (Universitat Autònoma de Barcelona. Departament de Química) ;
Rimola, Albert (Universitat Autònoma de Barcelona. Departament de Química) ;
Rodríguez Santiago, Luis (Universitat Autònoma de Barcelona. Departament de Química) ;
Solans Monfort, Xavier (Universitat Autònoma de Barcelona. Departament de Química) ;
Sodupe Roure, Mariona (Universitat Autònoma de Barcelona. Departament de Química)
A thorough knowledge of the atomic structure of nanomaterials is of high importance to understand their properties. This requires developing nanoparticle models, which is not always straightforward, particularly in the case of nonpure metallic systems. [...]
2020 -  10.1021/acs.jpcc.9b10506
Journal of physical chemistry. C, Vol. 124, issue 1 (Jan. 2020) , p. 1227-1237
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28 p, 654.8 KB |
Influence of the relative molecular orientation on interfacial charge-transfer Excitons at donor/acceptor Nanoscale heterojunctions
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Aghamohammadi, Mahdieh (Institut de Ciència de Materials de Barcelona) ;
Fernández, Anton (Institut de Ciència de Materials de Barcelona) ;
Schmidt, Malte (Institut de Ciència de Materials de Barcelona) ;
Pérez-Rodríguez, Ana (Institut de Ciència de Materials de Barcelona) ;
Goñi, Alejandro (Institut de Ciència de Materials de Barcelona) ;
Fraxedas, Jordi (Institut Català de Nanociència i Nanotecnologia) ;
Sauthier, Guillaume (Institut Català de Nanociència i Nanotecnologia) ;
Paradinas Aranjuelo, Marcos (Institut de Ciència de Materials de Barcelona) ;
Ocal García, Carmen (Institut de Ciència de Materials de Barcelona) ;
Barrena, Esther (Institut de Ciència de Materials de Barcelona)
We address the impact of the relative orientation between donor (D) and acceptor (A) molecules at the D/A heterojunction on the exciton dissociation. For this purpose, two-dimensional heterojunctions of diindenoperylene (DIP) and N,N'-dioctyl-3,4,9,10-perylene tetracarboxylicdiimide (PTCDI-C) deposited onto SiO/Si are grown, which exemplify two model interfaces with the π-staking direction either perpendicular or parallel to the interface. [...]
2014 - 10.1021/jp5041579
Journal of physical chemistry. C, Vol. 118, Num. 27 (June 2014) , p. 14833-14839
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23 p, 3.5 MB |
Cu2ZnSnS4-PtM (M = Co, Ni) nanoheterostructures for photocatalytic hydrogen evolution
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Yu, Xuelian (Institut de Recerca en Energia de Catalunya) ;
An, Xiaoqiang (Chinese Academy of Sciences. Key Laboratory of Drinking Water Science and Technology) ;
Genç, Aziz (Institut Català de Nanociència i Nanotecnologia) ;
Ibáñez, Maria (Institut de Recerca en Energia de Catalunya) ;
Arbiol i Cobos, Jordi (Institut Català de Nanociència i Nanotecnologia) ;
Zhang, Yie (Chinese Academy of Sciences. Key Laboratory of Drinking Water Science and Technology) ;
Cabot, Andreu (Institució Catalana de Recerca i Estudis Avançats)
We report the synthesis and photocatalytic and magnetic characterization of colloidal nanoheterostructures formed by combining a Pt-based magnetic metal alloy (PtCo, PtNi) with CuZnSnS (CZTS). While CZTS is one of the main candidate materials for solar energy conversion, the introduction of a Pt-based alloy on its surface strongly influences its chemical and electronic properties, ultimately determining its functionality. [...]
2015 - 10.1021/acs.jpcc.5b06199
Journal of physical chemistry. C, Vol. 119, issue 38 (Sep. 2015) , p. 21882-21888
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10 p, 5.4 MB |
Water interaction with Fe2NiP Schreibersite (110) surface : a quantum mechanical atomistic perspective
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Pantaleone, Stefano (Università degli Studi di Torino. Dipartimento di Chimica) ;
Corno, Marta (Università degli Studi di Torino. Dipartimento di Chimica) ;
Rimola, Albert (Universitat Autònoma de Barcelona. Departament de Química) ;
Balucani, Nadia (Università di Perugia. Dipartimento di Chimica, Biologia e Biotecnologie) ;
Ugliengo, Piero (Università degli Studi di Torino. Dipartimento di Chimica)
Phosphorus is an element of primary importance for all living creatures, being present in many biological activities in the form of phosphate (PO43-). However, there are still open questions about the origin of this specific element and on the transformation that allowed it to be incorporated in biological systems. [...]
2022 - 10.1021/acs.jpcc.1c09947
Journal of physical chemistry. C, Vol. 126, Issue 4 (February 2022) , p. 2243-2252
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14 p, 2.3 MB |
Enhanced Magnetism through Oxygenation of FePc/Ag(110) Monolayer Phases
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Bartolome, Elena (Escola Universitària Salesiana de Sarrià) ;
Bartolomé, Juan (Instituto de Ciencia de Materiales de Aragón) ;
Sedona, Francesco (Università Degli Studi di Padova. Dipartimento di Scienze Chimiche) ;
Lobo-Checa, Jorge (Instituto de Ciencia de Materiales de Aragón) ;
Forrer, Daniel (Università Degli Studi di Padova. Dipartimento di Scienze Chimiche) ;
Herrero-Albillos, Julia (Centro Universitario de la Defensa) ;
Piantek, Marten (Instituto de Nanociencia de Aragón) ;
Herrero-Martín, Javier (ALBA Laboratori de Llum de Sincrotró) ;
Betto, Davide (European Synchrotron Radiation Facility) ;
Velez-Fort, Emilio (European Synchrotron Radiation Facility) ;
García, L. M. (Instituto de Ciencia de Materiales de Aragón) ;
Panighel, Mirco (TASC IOM-CNR) ;
Mugarza, Aitor (Institut Català de Nanociència i Nanotecnologia) ;
Sambi, Mauro (Università Degli Studi di Padova. Dipartimento di Scienze Chimiche) ;
Bartolomé, Fernando (Instituto de Ciencia de Materiales de Aragón)
Iron phthalocyanines (FePc) adsorbed onto a Ag(110) substrate self-assemble into different monolayer phases going from rectangular to different oblique phases, with increasing molecular density. We have investigated the oxygen uptake capability of the different phases and their associated magneto-structural changes. [...]
2020 - 10.1021/acs.jpcc.0c01988
Journal of physical chemistry. C, Vol. 124, issue 25 (June 2020) , p. 13993-14006
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21 p, 583.2 KB |
Oxygen Reduction Mechanisms in Nanostructured La0.8Sr0.2MnO3 Cathodes for Solid Oxide Fuel Cells
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Sacanell, Joaquín (Consejo Nacional de Investigaciones Científicas y Técnicas (Argentina)) ;
Hernández Sánchez, Joaquín (Comisión Nacional de Energía Atómica) ;
Rubio López, Adrián Ezequiel (Comisión Nacional de Energía Atómica) ;
Martinelli, Hernán (Comisión Nacional de Energía Atómica) ;
Siepe, Jimena (Comisión Nacional de Energía Atómica) ;
Leyva, Ana Gabriela (Universidad Nacional de General San Martín) ;
Ferrari, Valeria Paola (Consejo Nacional de Investigaciones Científicas y Técnicas (Argentina)) ;
Juan, Dilson (Consejo Nacional de Investigaciones Científicas y Técnicas (Argentina)) ;
Pruneda, Miguel (Institut Català de Nanociència i Nanotecnologia) ;
Mejía Gómez, Augusto (Consejo Nacional de Investigaciones Científicas y Técnicas (Argentina)) ;
Lamas, Diego Germán (Universidad Nacional de General San Martín)
In this work we outline the mechanisms contributing to the oxygen reduction reaction in nanostructured cathodes of LaSrMnO (LSM) for Solid Oxide Fuel Cells (SOFC). These cathodes, developed from LSM nanostructured tubes, can be used at lower temperatures compared to microstructured ones, and this is a crucial fact to avoid the degradation of the fuel cell components. [...]
2017 - 10.1021/acs.jpcc.7b00627
Journal of physical chemistry. C, Vol. 121, Issue 12 (March 2017) , p. 6533-6539
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32 p, 1.5 MB |
Electronic Structure of Titanylphthalocyanine Layers on Ag(111)
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Lerch, A. (Philipps-Universität Marburg) ;
Fernández, L. (TU Dresden) ;
Ilyn, M. (Donostia International Physics Center) ;
Gastaldo, Michele (Institut Català de Nanociència i Nanotecnologia) ;
Paradinas Aranjuelo, Marcos (Institut Català de Nanociència i Nanotecnologia) ;
Valbuena, Miguel Ángel (Institut Català de Nanociència i Nanotecnologia) ;
Mugarza, Aitor (Institut Català de Nanociència i Nanotecnologia) ;
Ibrahim, A. B. M. (Philipps-Universität Marburg) ;
Sundermeyer, J. (Philipps-Universität Marburg) ;
Höfer, U. (Philipps-Universität Marburg) ;
Schiller, Frederik (Centro de Física de Materiales CSIC)
We have investigated the electronic structures of axially oxo functionalized titanylphthalocyanine (TiOPc) on Ag(111) by X-ray and ultraviolet photoelectron spectroscopies, two-photon photoemission, X-ray absorption spectroscopy, and X-ray magnetic circular dichroism. [...]
2017 - 10.1021/acs.jpcc.7b09147
Journal of physical chemistry. C, Vol. 121, Issue 45 (November 2017) , p. 25353-25363
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27 p, 1.5 MB |
On the Suitability of Raman Spectroscopy to Monitor the Degree of Graphene Functionalization by Diazonium Salts
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Sampathkumar, Krishna (Brno University of Technology) ;
Diez Cabanes, Valentin (University of Mons) ;
Kovaricek, Petr (J.Heyrovsky Institute of Physical Chemistry) ;
Del Corro, Elena (Institut Català de Nanociència i Nanotecnologia) ;
Bouša, Milan (J.Heyrovsky Institute of Physical Chemistry) ;
Hošek, Jan (Czech Technical University in Prague) ;
Kalbáč, Martin (J.Heyrovsky Institute of Physical Chemistry) ;
Frank, Otakar (J.Heyrovsky Institute of Physical Chemistry)
Raman spectroscopy is undoubtedly the most frequently used technique for universal characterization of graphene and related materials. Quantification of parameters like disorder or strain is possible through analysis of particular Raman bands. [...]
2019 - 10.1021/acs.jpcc.9b06516
Journal of physical chemistry. C, Vol. 123, Issue 36 (September 2019) , p. 22397-22402
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8 p, 4.4 MB |
Surface-Specific Spectroscopy of Water at a Potentiostatically Controlled Supported Graphene Monolayer
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Dreier, L. B. (Graduate School Materials Science in Mainz) ;
Liu, Z. (Max Planck Institute for Polymer Research) ;
Narita, Akimitsu (Max Planck Institute for Polymer Research) ;
Van Zadel, M. J. (Max Planck Institute for Polymer Research) ;
Müllen, Klaus (Johannes Gutenberg-Universität Mainz) ;
Tielrooij, Klaas-Jan (Institut Català de Nanociència i Nanotecnologia) ;
Backus, Ellen H. G. (University of Vienna. Department of Physical Chemistry) ;
Bonn, Mischa (Max Planck Institute for Polymer Research)
Knowledge of the structure of interfacial water molecules at electrified solid materials is the first step toward a better understanding of important processes at such surfaces, in, e. g. , electrochemistry, atmospheric chemistry, and membrane biophysics. [...]
2019 - 10.1021/acs.jpcc.9b05844
Journal of physical chemistry. C, Vol. 123, Issue 39 (October 2019) , p. 24031-24038
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