Local density of states and electric charge in regions defined for individual atoms and molecules using grid based Bader analysis is presented for N2 and CO2 adsorbed on a platinum electrode in the presence of an applied electric field. When the density of states is projected onto Bader regions, the partial density of states for the various subregions correctly sums up to the total density of states for the whole system, unlike the commonly used projection onto spheres which results in missing contributions from some regions while others are over counted, depending on the radius chosen. The electrode is represented by a slab with a missing row reconstructed Pt(110)-(1 × 2) surface to model an edge between micro-facets on the surface of a nano-particle catalyst. For both N2 and CO2, a certain electric field window leads to adsorption. The binding of N2 to the electrode is mainly due to polarization of the molecule but for CO2 hybridization occurs between the molecular states and the states of the Pt electrode.
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28 October 2012
Research Article|
October 29 2012
Local density of states analysis using Bader decomposition for N2 and CO2 adsorbed on Pt(110)-(1 × 2) electrodes
Sigrídur Gudmundsdóttir;
Sigrídur Gudmundsdóttir
1Science Institute and Faculty of Science, VR-III,
University of Iceland
, 107 Reykjavík, Iceland
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Wenjie Tang;
Wenjie Tang
2Chemistry Department,
University of Texas
, Austin, Texas 78712, USA
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Graeme Henkelman;
Graeme Henkelman
2Chemistry Department,
University of Texas
, Austin, Texas 78712, USA
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Hannes Jónsson;
Hannes Jónsson
1Science Institute and Faculty of Science, VR-III,
University of Iceland
, 107 Reykjavík, Iceland
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Egill Skúlason
Egill Skúlason
1Science Institute and Faculty of Science, VR-III,
University of Iceland
, 107 Reykjavík, Iceland
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J. Chem. Phys. 137, 164705 (2012)
Article history
Received:
July 06 2012
Accepted:
October 08 2012
Citation
Sigrídur Gudmundsdóttir, Wenjie Tang, Graeme Henkelman, Hannes Jónsson, Egill Skúlason; Local density of states analysis using Bader decomposition for N2 and CO2 adsorbed on Pt(110)-(1 × 2) electrodes. J. Chem. Phys. 28 October 2012; 137 (16): 164705. https://doi.org/10.1063/1.4761893
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