ChemPhysChem

Cover image for Vol. 10 Issue 11

Special Issue: Topical Issue: Electrochemistry

August 3, 2009

Volume 10, Issue 11

Pages 1689–1939

  1. Cover Picture

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. News
    6. Reviews
    7. Highlights
    8. Communications
    9. Articles
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    1. Cover Picture: Nanowire-Based Polypyrrole Hierarchical Structures Synthesized by a Two-Step Electrochemical Method (ChemPhysChem 11/2009) (page 1689)

      Dongtao Ge, Sanqing Huang, Rucai Qi, Jing Mu, Yuqing Shen and Wei Shi

      Version of Record online: 24 JUL 2009 | DOI: 10.1002/cphc.200990039

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      The cover picture illustrates a two-step electrochemical method for the formation of nanowire-based polypyrrole hierarchical structures, in which the conductivities of the working electrode ITO (indium tin oxide) are different. The authors D. Ge, W. Shi et al. show on page 1916 that the different geometric structures exhibit entirely different surface wettabilities.

  2. Inside Cover

    1. Top of page
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    3. Inside Cover
    4. Graphical Abstract
    5. News
    6. Reviews
    7. Highlights
    8. Communications
    9. Articles
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    1. Inside Cover: Influence of Iodide Concentration on the Efficiency and Stability of Dye-Sensitized Solar Cell Containing Non-Volatile Electrolyte (ChemPhysChem 11/2009) (page 1690)

      Zhipan Zhang, Seigo Ito, Jacques-E. Moser, Shaik M. Zakeeruddin and Michael Grätzel

      Version of Record online: 24 JUL 2009 | DOI: 10.1002/cphc.200990040

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      The inside cover picture illustrates the relation between the kinetics of dye regeneration and stability of dye-sensitized solar cells measured at different iodide concentrations in the electrolyte. On page 1834, M. Grätzel et al. present a comprehensive study where devices containing 1.0 M PMII electrolyte show excellent stability during long-time thermal aging in the dark at 80 °C and under light soaking at 60 °C.

  3. Graphical Abstract

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    4. Graphical Abstract
    5. News
    6. Reviews
    7. Highlights
    8. Communications
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  4. News

    1. Top of page
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    4. Graphical Abstract
    5. News
    6. Reviews
    7. Highlights
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  5. Reviews

    1. Top of page
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    4. Graphical Abstract
    5. News
    6. Reviews
    7. Highlights
    8. Communications
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    1. CP Violation and Flavor Mixing (Nobel Lecture) (pages 1706–1713)

      Makoto Kobayashi

      Version of Record online: 4 JUN 2009 | DOI: 10.1002/cphc.200900215

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      Six different tastes: The discovery of the broken symmetry has required the Standard Model to be extended to six kinds of quarks (see picture). The existence of the new particles was predicted in 1972, but only thirty years later could they be observed experimentally. Makoto Kobayashi, Nobel Laureate in Physics 2008, describes herein how he and Toshihide Maskawa made their groundbreaking discovery.

    2. What Does CP Violation Tell Us? (Nobel Lecture) (pages 1714–1717)

      Toshihide Maskawa

      Version of Record online: 3 JUN 2009 | DOI: 10.1002/cphc.200900214

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      Particle physics: Toshihide Maskawa shares the 2008 Physics Nobel Prize with Makoto Kobayashi and Yoichiro Nambu. In his Nobel lecture, Maskawa describes the exciting pathway from his early childhood in Nagoya to the development of his ground-breaking theory on the origin of the broken symmetry—a theory that plays a significant role in the description of subatomic processes.

    3. Elementary Particle Physics: Spontaneous Broken Symmetry (Nobel Lecture) (pages 1718–1721)

      Yoichiro Nambu

      Version of Record online: 3 JUN 2009 | DOI: 10.1002/cphc.200900213

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      Spontaneous broken symmetry: The Nobel Prize in physics 2008 was awarded to three scientists, Yoichiro Nambu, Toshihide Maskawa and Makoto Kobayashi. In his Nobel lecture, Nambu describes the development of spontaneous broken symmetry in quantum-field theory, which plays a significant role in elementary particle physics.

    4. Modern Thermoelectrochemistry (pages 1722–1746)

      Peter Gründler, Andreas Kirbs and Lothar Dunsch

      Version of Record online: 24 JUL 2009 | DOI: 10.1002/cphc.200900254

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      A modern twist on classical thermoelectrochemical methods are considered in this review. The application and free variation of the quantity temperature as an independent variable in the course of an electrochemical experiment leads to actual techniques like fast electrode heating by lasers (see figure) or by alternating current or heating of solution spots by microwaves which form the basis of modern thermoelectrochemistry.

    5. Biomolecule-Functionalized Nanowires: From Nanosensors to Nanocarriers (pages 1748–1755)

      Joseph Wang

      Version of Record online: 3 JUL 2009 | DOI: 10.1002/cphc.200900377

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      The unique properties of nanowires offer excellent prospects for designing a new generation of devices and systems exhibiting novel functions. In this Review, Wang discusses recent scientific accomplishments in the preparation of nanowire–biomaterial hybrids (see picture) and their potential applications as nanosensors, nanoactuators, and nanocarriers.

  6. Highlights

    1. Top of page
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    4. Graphical Abstract
    5. News
    6. Reviews
    7. Highlights
    8. Communications
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    1. Charge-Transfer Excitations and Time-Dependent Density Functional Theory: Problems and Some Proposed Solutions (pages 1757–1760)

      Jochen Autschbach

      Version of Record online: 8 JUN 2009 | DOI: 10.1002/cphc.200900268

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      Innovative solutions: Approaches to overcome the difficulties in using time-dependent density functional theory to treat charge-transfer excitations are discussed. A brief description of the charge-transfer problem is provided to illustrate its origins. The graph shows one way to decompose the inter-electronic distance in range-separated functionals.

    2. Magnetoelectric Memories—a Disruptive Techology? (pages 1761–1762)

      James F. Scott, FRS

      Version of Record online: 23 JUN 2009 | DOI: 10.1002/cphc.200900351

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      Flip-flop: Recently, a diode whose diode effect can switch direction under the influence of an external voltage was reported. The polarization data of this BiFeO3 indicate that the largest photovoltaic tensor component is diagonal (see picture). This exciting development is Highlighted herein.

  7. Communications

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    4. Graphical Abstract
    5. News
    6. Reviews
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    1. Correlating Benzene Hydrogenation Activity with Binding Energies of Hydrogen and Benzene on Co-Based Bimetallic Catalysts (pages 1763–1765)

      Shuliang Lu, Carl A. Menning, Yuexiang Zhu and Jingguang G. Chen

      Version of Record online: 9 JUN 2009 | DOI: 10.1002/cphc.200900139

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      Hydrogenation of benzene: The PtCo bimetallic system(see figure), possessing the lowest hydrogen binding energy in the subsurface Pt[BOND]Co[BOND]Pt(111) bimetallic structure, shows the highest activity for benzene hydrogenation. This is also in agreement with the trends in the apparent activation barrier and the rate constant for benzene consumption on several Co-based bimetallic catalysts.

    2. Importance of Protonation State of Guanine Radical Cation During Hole Transfer in DNA (pages 1766–1769)

      Kiyohiko Kawai, Yasuko Osakada and Tetsuro Majima

      Version of Record online: 12 MAY 2009 | DOI: 10.1002/cphc.200900148

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      Hole transfer in DNA: Methyl and bromo substituents are introduced to cytosine (C5 position) and the hole transfer efficiency through DNA is measured (see figure). A slight decrease and significant increase in the hole transfer rate are observed upon changing the complementary base of G to mC and brC, respectively, suggesting that the efficiency of the hole transfer in DNA is increased by suppressing the deprotonation of G.+.

    3. Bimetallic Nickel–Iron Impurities within Single-Walled Carbon Nanotubes Exhibit Redox Activity towards the Oxidation of Amino Acids (pages 1770–1773)

      Martin Pumera, Hideo Iwai and Yuji Miyahara

      Version of Record online: 14 JUL 2009 | DOI: 10.1002/cphc.200900355

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      Active nanotubes: Bi-component nickel and iron residual catalyst impurities within single-walled carbon nanotubes (see picture) are responsible for the electrochemical oxidation of arginine (where Fe and Ni participate) and histidine (where only Fe participates).

  8. Articles

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. News
    6. Reviews
    7. Highlights
    8. Communications
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    1. Effect of Counter Ions on the Silica Oligomerization Reaction (pages 1775–1782)

      Thuat T. Trinh, Antonius P. J. Jansen, Rutger A. van Santen, Joost VandeVondele and Evert Jan Meijer

      Version of Record online: 9 JUN 2009 | DOI: 10.1002/cphc.200900006

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      Silicate oligomerization in solution with the counter ions Li+ (left) and NH4+ (right) shows the importance of electrostatics and hydrogen bonding on the mechanism and the activation barrier of silicate condensation reactions. Contact with Li+ as well as NH4+ increases the activation energies of the dimerization step, however the presence of NH4+ has no effect on consecutive oligomerization steps.

    2. Molecular Dynamics Simulations for a Pentacene Monolayer on Amorphous Silica (pages 1783–1788)

      Raffaele Guido Della Valle, Elisabetta Venuti, Aldo Brillante and Alberto Girlando

      Version of Record online: 6 MAY 2009 | DOI: 10.1002/cphc.200900084

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      Monolayer forms: Molecular dynamics simulations are presented for “bulklike” and “filmlike” monolayers of pentacene deposited on a slab of amorphous silica (see picture). The two simulated systems, which mainly differ in the tilt angle between the pentacene molecules and the silica surface, exhibit structural and energetic properties that match the available measurements.

    3. Singlet Oxygen Production upon Two-Photon Excitation of TiO2 in Chloroform (pages 1789–1793)

      Wenbing Li, Naveen Gandra, Shavelle N. Courtney and Ruomei Gao

      Version of Record online: 7 JUL 2009 | DOI: 10.1002/cphc.200900155

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      By employing1O2as a probe, an efficient and simple method to elucidate the nature of TiO2 photoexcitation is demonstrated. Singlet oxygen (1O2) signals observed upon illumination at 532 nm are a consequence of TiO2 excitation in a two-photon process, and at 355 nm in a one-photon pathway (see picture). The total quenching rate constants of 1O2 removal by TiO2 particles are near the diffusion-controlled rate limit.

    4. In Situ Discrimination between Axially Complexed and Ligand-Free Co Porphyrin on Au(111) with Tip-Enhanced Raman Spectroscopy (pages 1794–1798)

      Katrin F. Domke and Bruno Pettinger

      Version of Record online: 20 APR 2009 | DOI: 10.1002/cphc.200900182

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      Hot-spotting CoTPP: Tip-enhanced Raman spectra reveal binding events of CO and/or NO axial ligands to cobalt tetraphenyl porphyrin (CoTPP). Corresponding STM images show that while ligand-free CoTPP forms well-ordered adlayers on Au(111), the axially complexed molecules are adsorbed randomly at the surface (see figure).

    5. The Role of Oxygen at the Interface between Titanium and Carbon Nanotubes (pages 1799–1804)

      Alexandre Felten, Irene Suarez-Martinez, Xiaoxing Ke, Gustaaf Van Tendeloo, Jacques Ghijsen, Jean-Jacques Pireaux, Wolfgang Drube, Carla Bittencourt and Christopher P. Ewels

      Version of Record online: 26 MAY 2009 | DOI: 10.1002/cphc.200900193

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      Ti–CNT interface: Photoemission spectroscopy and DFT calculations are combined to study the interaction between titanium atoms and carbon nanotubes (see figure). This work sheds light on the influence of adsorbed and grafted oxygen present at the interface which plays an important role in the quality of metal–nanotube contacts in nanoelectronics.

    6. Electrochemical One-Electron Oxidation of Low-Generation Polyamidoamine-Type Dendrimers with a 1,4-Phenylenediamine Core (pages 1805–1824)

      Ole Hammerich, Thomas Hansen , Asbjørn Thorvildsen  and Jørn B. Christensen

      Version of Record online: 15 JUL 2009 | DOI: 10.1002/cphc.200900233

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      The core geometries of 1,4-phenylenediamine-based, amine- or ester-terminated, low-generation polyamidoamine (PAMAM)-like dendrimers and the corresponding radical cations are essentially unaffected by the size of the dendrimer chains. The chains, on the other hand, undergo significant reorientation on one-electron oxidation of the dendrimers, as illustrated in the picture.

    7. A Comparative Study of the Structural, Electronic, and Vibrational Properties of NH3BH3 and LiNH2BH3: Theory and Experiment (pages 1825–1833)

      Seung Mi Lee, Xiang-Dong Kang, Ping Wang, Hui-Ming Cheng and Young Hee Lee

      Version of Record online: 13 JUL 2009 | DOI: 10.1002/cphc.200900283

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      Hydrogen storage: The structural, electronic, and vibrational properties of ammonia borane (NH3BH3, AB) and lithium amidoborane (LiNH2BH3, LAB) are studied by means of density functional calculations and experiments (see spectra).

    8. Influence of Iodide Concentration on the Efficiency and Stability of Dye-Sensitized Solar Cell Containing Non-Volatile Electrolyte (pages 1834–1838)

      Zhipan Zhang, Seigo Ito, Jacques-E. Moser, Shaik M. Zakeeruddin and Michael Grätzel

      Version of Record online: 26 MAY 2009 | DOI: 10.1002/cphc.200900199

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      Dye-sensitized solar cells: A comprehensive study on the effect of iodide concentrations on the performance and stability of dye-sensitized solar cells is presented (see picture). Devices containing 1.0 M PMII electrolyte show excellent stability during long-time thermal aging in the dark at 80 °C and under light soaking at 60 °C.

    9. Conformational Effects in Photoelectron Circular Dichroism of Alaninol (pages 1839–1846)

      Stefano Turchini, Daniele Catone, Giorgio Contini, Nicola Zema, Simona Irrera, Mauro Stener, Devis Di Tommaso, Piero Decleva and Tommaso Prosperi

      Version of Record online: 28 MAY 2009 | DOI: 10.1002/cphc.200800862

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      Population distribution: A photoelectron circular dichroism study of the valence states of 2-amino-1-propanol (alaninol) in the gas phase reveals conformer population effects in the valence-state photoelectron spectrum. Features of the spectrum are assigned to the molecular orbital character and conformer geometry (see picture).

    10. Red- and Blue-Shifted Hydrogen Bonds in the Cis–Trans Noncyclic Formic Acid Dimer (pages 1847–1858)

      Pan-Pan Zhou and Wen-Yuan Qiu

      Version of Record online: 29 APR 2009 | DOI: 10.1002/cphc.200800870

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      Simultaneous red- and blue-shifted hydrogen bonds: The noncyclic cis–trans formic acid dimer possesses simultaneously red-shifted O[BOND]H⋅⋅⋅O and blue-shifted C[BOND]H⋅⋅⋅O hydrogen bonds (see figure). These two differently behaving hydrogen bonds are investigated in detail by combining the chemical factors with the physical factors.

    11. Conformational Landscape of Supersonically Expanded 1-(Fluorophenyl)ethanols and Their Monohydrated Clusters (pages 1859–1867)

      Maurizio Speranza, Flaminia Rondino, Anna Giardini, Alessandra Paladini, Ana R. Hortal, Susanna Piccirillo and Mauro Satta

      Version of Record online: 29 APR 2009 | DOI: 10.1002/cphc.200900011

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      Structural asymmetry induced by the presence of fluorine in the aromatic ring of isomeric 1-(fluorophenyl)ethanols is responsible for the relatively complicated two-photon ionization time-of-flight (R2PI-TOF) spectra of these compounds. The spectra of the aromatic species, and of their corresponding monohydrated systems, are interpreted in the light of theoretical calculations at the D-B3LYP/6-31G** level of theory (see figure).

    12. DFT/CCSD(T) Investigation of the Interaction of Molecular Hydrogen with Carbon Nanostructures (pages 1868–1873)

      Miroslav Rubeš and Ota Bludský

      Version of Record online: 27 APR 2009 | DOI: 10.1002/cphc.200900057

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      Hydrogen storage: The interaction of molecular hydrogen with SWCNT has been calculated by means of the DFT/CC method. The H2 molecule is mostly stabilized inside the tube (see picture) with an estimated binding energy of 7 kJ mol−1.

    13. Electric Field Assisted Effects on Molecular Orientation and Surface Morphology of Thin Titanyl(IV)phthalocyanine Films (pages 1874–1881)

      Britt-Elfriede Schuster, Tamara V. Basova, Heiko Peisert and Thomas Chassé

      Version of Record online: 9 JUN 2009 | DOI: 10.1002/cphc.200900087

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      Electric field assisted changes in molecular orientation and surface morphology of thin titanyl(IV)phthalocyanine films are reported. The distinctive changes in polarization dependent Raman spectra and atomic force microscopy images (see picture) are interpreted in terms of different molecular alignments due to the presence or the absence of an electric field during the thin film growth.

    14. Structure of Isolated Xanthone in the T1 State Obtained via Combined UV/IR Spectroscopy (pages 1882–1886)

      Kristina Bartl, Andreas Funk and Markus Gerhards

      Version of Record online: 6 MAY 2009 | DOI: 10.1002/cphc.200900097

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      Triplet states are often involved in photochemical reactions. In order to analyse these states mass- and isomer-selectively with respect to isolated molecules in molecular beams a variant of UV/IR/UV spectroscopy is introduced and applied to xanthone (see picture). The IR spectra are recorded after excitation to the S2 state subsequent to an ISC to the T1 state.

    15. Oxygen-Ion Transport in a Dual-Phase Scandia–Yttria-Stabilized Zirconia Solid Electrolyte: A Molecular Dynamics Simulation (pages 1887–1894)

      Kai-Shiun Chang and Kuo-Lun Tung

      Version of Record online: 27 JUN 2009 | DOI: 10.1002/cphc.200900100

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      Two phases are better than one: The dual-phase cubic/monoclinic model (see picture) provides a more realistic prediction of ionic conductivity in zirconia-based solid electrolytes than the ideal cubic model. Oxygen-ion mobility increases with Sc2O3 content.

    16. Photochemistry of Iodoform in Methanol: Formation and Fate of the Iso-CHI2-I Photoproduct (pages 1895–1900)

      Patrick Z. El-Khoury, Wai Ming Kwok, Xiangguo Guan, Chensheng Ma, David Lee Phillips and Alexander N. Tarnovsky

      Version of Record online: 16 APR 2009 | DOI: 10.1002/cphc.200900122

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      Exciting times: Iso-CHI2-I, a major photoproduct from UV excitation of iodoform, is metastable up to tens of nanoseconds in CH3CN and C6H12 but decays with a 740 ps lifetime in CH3OH due to an O[BOND]H insertion reaction. This leads to the formation of an iodide ion, as revealed by femtosecond pump–probe and picosecond time-resolved resonance Raman spectroscopy (see picture).

    17. Electronic Studies on Oligothienylenevinylenes: Understanding the Nature of Their Ground and Excited Electronic States (pages 1901–1910)

      Rocío Ponce Ortiz , Sandra R. González, Juan Casado, Juan T. López Navarrete, David L. Officer, Pawel Wagner, John C. Earles and Keith C. Gordon

      Version of Record online: 9 JUN 2009 | DOI: 10.1002/cphc.200900140

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      Thiophene–vinylene oligomers with backbone conjugational positions substituted by acceptor groups (cyano moieties at internal vinylene double bonds or terminal malonic acid residues; see picture) are analyzed by means of electronic and vibrational spectroscopy aided by DFT calculations to understand their molecular and electronic structures and hence their potential use in optoelectronic devices.

    18. Dynamic Transport in Li-Conductive Polymer Electrolytes Plasticized with Poly(ethylene glycol)–Borate/Aluminate Ester (pages 1911–1915)

      Fuminari Kaneko, Shinta Wada, Masanobu Nakayama, Masataka Wakihara and Shigeki Kuroki

      Version of Record online: 24 JUN 2009 | DOI: 10.1002/cphc.200900191

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      Cation and anion migration properties and their interactions in solid polymer electrolytes containing plasticizers are investigated by means of pulsed-gradient stimulated-echo NMR (PGStE-NMR) and AC impedance. The addition of plasticizers with Lewis acidity is effective for enhancing the degree of salt dissociation because of the strong interactions with the anions. However, the high diffusivity of plasticizers associated to anions limits the transport number [see picture, LiTFSI=LiN(CF3SO2)2].

    19. Nanowire-Based Polypyrrole Hierarchical Structures Synthesized by a Two-Step Electrochemical Method (pages 1916–1921)

      Dongtao Ge, Sanqing Huang, Rucai Qi, Jing Mu, Yuqing Shen and Wei Shi

      Version of Record online: 3 JUL 2009 | DOI: 10.1002/cphc.200900218

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      Designing surfaces: Hierarchical structures composed of PPy nanowires and PPy microstructures, synthesized via a two-step electrochemical method (see picture) exhibit entirely different surface wettabilities. This anomalous behaviour is attributed to differences in their geometrical structures.

    20. Intrinsic Activity and Poisoning Rate for HCOOH Oxidation at Pt(100) and Vicinal Surfaces Containing Monoatomic (111) Steps (pages 1922–1926)

      Vitali Grozovski, Víctor Climent, Enrique Herrero and Juan M. Feliu

      Version of Record online: 30 JUN 2009 | DOI: 10.1002/cphc.200900261

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      Pulsed voltammetry is used to study formic acid oxidation on platinum surfaces. The intrinsic activity of the electrode through the active intermediate reaction path and the rate constant for CO formation (poisoning) are calculated from current transients obtained at different potentials (see figure).

    21. Phospholipid Bilayers Supported on Thiolate-Covered Nanostructured Gold: In Situ Raman Spectroscopy and Electrochemistry of Redox Species (pages 1927–1933)

      M. Antonieta Daza Millone, María E. Vela, Roberto C. Salvarezza, Tânia B. Creczynski-Pasa, Nicolás G. Tognalli and Alejandro Fainstein

      Version of Record online: 13 JUL 2009 | DOI: 10.1002/cphc.200900265

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      Selective permeation: MB molecules (blue in figure) are able to diffuse across the supported DMPC bilayer on thiolate-covered nanostructured gold, FAD (flavin-adenine dinucleotide) molecules (red) remain in the outer plane. Both immobilized molecules exhibit SERS spectra but only MB transfers charge as it is able to reach the gold surface.

  9. Preview

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. News
    6. Reviews
    7. Highlights
    8. Communications
    9. Articles
    10. Preview
    1. Preview: ChemPhysChem 12/2009 (page 1939)

      Version of Record online: 24 JUL 2009 | DOI: 10.1002/cphc.200990043

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