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Hot surface activation of molecular complexes

journal contribution

posted on 2017-10-14, 16:31 authored by gloria tabacchigloria tabacchi, Ettore Fois, Eugenio Tondello, Davide Barreca, Alberto Gasparotto

Description of the content:

1)Green open access version (author version) of the paper:

"“Hot” Surface Activation of Molecular Complexes: Insight from Modeling Studies", published in: Angewandte Chemie International Edition, 2010, 49: 1944–1948, doi:10.1002/anie.200907312

Which should be cited to refer this work.

Link to the paper at publisher site:

http://dx.doi.org/10.1002/anie.200907312

Abstract of the paper:

Theoretical modeling of the first activation stages of a Cu complex on top of a heated surface (750 K) revealed two mobility regimes, a slow diffusion over the surface and a fast rolling motion accompanied by significant temperature-induced bonds oscillations. This study enables a deeper insight into high-temperature molecular activation processes on oxide surfaces.

2) pictures of the table of content and frontispiece

Further material (a poster, two movies, summary/explanation of the paper) is available at the links below.

Funding

MIUR-PRIN-2007 project “Microscopic features of chemical reactivity”, CNR-INSTM PROMO and CARIPARO Foundation within the project “Multi-layer optical devices based on inorganic and hybrid materials by innovative synthetic strategies”

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chemical vapor deposition growth chemical vapor deposition processes chemical vapor deposition CVD high temperature conditions surface science surface chemistry materials science transition metal oxides nanomaterials synthesis Molecular Reaction Mechanisms activation mechanisms surface adsorption chemisorption physisorption copper oxides Cu2+CuO nanostructures nanostructure fabrication processes density functional theory modeling and simulations computational models first principles molecular dynamics thermal activation thermal energy vibrational excitations catalysis modeling approaches nanoscience nanocomposites copper oxide layer decomposition mechanisms precursor molecular source diketonates diamine fragmentation surface activation density functional calculations diffusion diffusional motion Chemical Characterisation of Materials Catalysis and Mechanisms of Reactions Chemical Sciences not elsewhere classified Chemical Thermodynamics and Energetics Colloid and Surface Chemistry Computational Chemistry Macromolecular and Materials Chemistry not elsewhere classified Molecular Physics Nanochemistry and Supramolecular Chemistry Physical Chemistry of Materials Physical Chemistry not elsewhere classified Quantum Chemistry Solid State Chemistry Supramolecular Chemistry Synthesis of Materials Theoretical and Computational Chemistry not elsewhere classified Theory and Design of Materials Transition Metal Chemistry Transport Properties and Non-equilibrium Processes Condensed Matter Characterisation Technique Development Complex Physical Systems Computational Physics Condensed Matter Modelling and Density Functional Theory Condensed Matter Physics Condensed Matter Physics not elsewhere classified Physical Sciences not elsewhere classified Surfaces and Structural Properties of Condensed Matter Nanomaterials Nanotechnology not elsewhere classified Nanoscale Characterisation Nanofabrication, Growth and Self Assembly

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