physica status solidi (RRL) - Rapid Research Letters

Cover image for Vol. 8 Issue 6

Special Issue: Focus on Functional Oxides

June 2014

Volume 8, Issue 6

Pages 451–609

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      Cover Picture: Intensity–voltage low-energy electron microscopy for functional materials characterization (Phys. Status Solidi RRL 6/2014)

      Jan Ingo Flege and Eugene E. Krasovskii

      Version of Record online: 20 JUN 2014 | DOI: 10.1002/pssr.201470532

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      Diffraction of slow electrons is a powerful experimental tool to study the geometry and electronic structure of the surface with spatial and temporal resolution. In low-energy electron microscopy (LEEM), a rapidly developing full-field imaging technique, this strong diffraction effect is largely responsible for the image contrast observed, which calls for its quantitative understanding. In their contribution (pp. 463–477), Flege and Krasovskii review the theoretical framework of ab initio scattering theory for the interaction of slow electrons with crystalline solids as well as current experimental efforts to achieve a nanoscale characterization of multicomponent materials and related transformation processes. Exemplary intensity–voltage (I(V)) LEEM studies are described to illustrate the capabilities of the method for enhanced sample characterization and its potential in the light of future instrumental developments and current major scientific thrust areas. Experimental results for oxide model catalysts are depicted in the front cover image. Based on complex band structure (lower panel) analysis and ab initio scattering calculations, the contrast in the background image can be traced back to inhomogeneous chemical reduction of cerium oxide whereas the sphere sequence visualizes time-resolved reverse oxygen spillover phenomena in mixed ruthenium metal/oxide systems.

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      Back Cover: Theoretical investigation of molecular and electronic structure changes of the molecular magnet Mn12 cluster upon super-reduction (Phys. Status Solidi RRL 6/2014)

      Yoshio Nishimoto, Hirofumi Yoshikawa, Kunio Awaga, Marcus Lundberg and Stephan Irle

      Version of Record online: 20 JUN 2014 | DOI: 10.1002/pssr.201470533

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      Quantum chemical investigations of the neutral [Mn12O12(CH3COO)16(H2O)4]0 molecular magnet cluster (abbreviated as [Mn12]0) are complicated by the energetic multitude of spin states due to weak spin–spin couplings between the twelve Mn centers. The situation becomes even more serious for this cluster in its super-reduced [Mn12]8– state, which was recently introduced by the Awaga group [Wang et al., Chemistry – Asian J. 6, 1074 (2011)] as the cathode-active material of the molecular cluster battery (MCB). In their work on pp. 517–521, Nishimoto et al. theoretically investigate the geometrical changes observed experimentally during discharging in the MCB using standard geometry optimization and direct first principles molecular dynamics simulations to include temperature effects. The spin-polarized, broken-symmetry density functional theory (DFT) calculations on 15 candidate electronic states suggest that for relevant low-spin states the eight electrons added in [Mn12]8– are mainly, but not completely transferred to the outer eight Mn atoms, causing elongation of the bonds between outer Mn and their surrounding O atoms, while the inner Mn4O4 cluster is less affected by the reduction (only one electron can be picked up in the lowest-energy spin state).

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  4. Preface

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      Preface: Focus on Functional Oxides (pages 451–452)

      Jan M. Knaup, Thomas Frauenheim, Peter Broqvist and Shriram Ramanathan

      Version of Record online: 20 JUN 2014 | DOI: 10.1002/pssr.201470535

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    1. Intensity–voltage low-energy electron microscopy for functional materials characterization (pages 463–477)

      Jan Ingo Flege and Eugene E. Krasovskii

      Version of Record online: 15 MAY 2014 | DOI: 10.1002/pssr.201409102

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      Part of Focus Issue on “Functional Oxides” (Eds.: T. Frauenheim, J. M. Knaup, P. Broqvist, S. Ramanathan)

      When electrons of very low kinetic energy (between typically 1–50 eV) are incident on the surface of a crystalline specimen, the energy-dependent reflectivity spectra contain detailed information on its geometric and electronic structure. Here, Flege and Krasovskii describe the theoretical framework of ab initio scattering theory to understand the interaction of slow electrons with crystalline matter and subsequently review current experimental efforts in achieving a nanoscale characterization of materials and related transformation processes by in situ low-energy electron microscopy.

    2. Controllable electrical conduction at complex oxide interfaces (pages 478–500)

      Vu Thanh Tra, Jan-Chi Yang, Ying-Hui Hsieh, Jiunn-Yuan Lin, Yi-Chun Chen and Ying-Hao Chu

      Version of Record online: 30 MAY 2014 | DOI: 10.1002/pssr.201409156

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      Part of Focus Issue on “Functional Oxides” (Eds.: T. Frauenheim, J. M. Knaup, P. Broqvist, S. Ramanathan)

      Three intriguing complex oxide interfaces, hetero-, homo-, and tubular interfaces are studied. The development and fundamental properties and the possible mechanisms to control the conduction of classic heterointerfaces are presented, in particular for the LaAlO3/SrTiO3 case. Interesting observations and multiple controls of the functionalities on ferroic homointerfaces (multiferroic BiFeO3 domain walls) are illustrated. The review concludes with new and interesting findings on tubular interface (BiFeO3/CoFe2O4 system), a new type of nanostructures.

    3. RRAMs based on anionic and cationic switching: a short overview (pages 501–511)

      Sergiu Clima, Kiroubanand Sankaran, Yang Yin Chen, Andrea Fantini, Umberto Celano, Attilio Belmonte, Leqi Zhang, Ludovic Goux, Bogdan Govoreanu, Robin Degraeve, Dirk J. Wouters, Malgorzata Jurczak, Wilfried Vandervorst, Stefan De Gendt and Geoffrey Pourtois

      Version of Record online: 4 APR 2014 | DOI: 10.1002/pssr.201409054

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      Part of Focus Issue on “Functional Oxides” (Eds.: T. Frauenheim, J. M. Knaup, P. Broqvist, S. Ramanathan)

      The authors give an overview of the switching kinetics and defect thermodynamics for Cu-based and HfO2-based resistive random access memories (RRAMs). First-principles defect formation energies explain the favorable conditions for conducting defects to form. Atomistic mechanisms that are thought to be at the origin of the device switching are discussed.

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    1. Majority carrier transport in single crystal rutile nanowire arrays (pages 512–516)

      Arash Mohammadpour, Samira Farsinezhad, Benjamin D. Wiltshire and Karthik Shankar

      Version of Record online: 7 JAN 2014 | DOI: 10.1002/pssr.201308296

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      Part of Focus Issue on “Functional Oxides” (Eds.: T. Frauenheim, J. M. Knaup, P. Broqvist, S. Ramanathan)

      Vertically oriented, monocrystalline, rutile-phase TiO2 nanowire arrays are synthesizable by a simple, inexpensive and scalable hydrothermal process but their electronic properties for photovoltaic, photocatalytic and other applications are not well understood. This Letter presents the first direct measurements of electron mobility in TiO2 nanowire arrays using a combination of time-of-flight and space-charge limited current techniques, and finds electron mobility to be limited by fast capture of electrons into deep traps.

    2. Theoretical investigation of molecular and electronic structure changes of the molecular magnet Mn12 cluster upon super-reduction (pages 517–521)

      Yoshio Nishimoto, Hirofumi Yoshikawa, Kunio Awaga, Marcus Lundberg and Stephan Irle

      Version of Record online: 28 APR 2014 | DOI: 10.1002/pssr.201409094

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      Part of Focus Issue on “Functional Oxides” (Eds.: T. Frauenheim, J. M. Knaup, P. Broqvist, S. Ramanathan)

      DFT-based theoretical studies describe the changes in molecular and electronic structures during the super-reduction of the Mn12 cluster by the uptake of 8 excess electrons in the gas phase. The results agree largely with experimental observations obtained in a molecular cluster battery setup.

    3. Ferroelectric domain structure of NaNbO3 epitaxial thin films grown on (110) DyScO3 substrates (pages 522–526)

      Martin Schmidbauer, Jan Sellmann, Dorothee Braun, Albert Kwasniewski, Andreas Duk and Jutta Schwarzkopf

      Version of Record online: 26 FEB 2014 | DOI: 10.1002/pssr.201409012

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      Part of Focus Issue on “Functional Oxides” (Eds.: T. Frauenheim, J. M. Knaup, P. Broqvist, S. Ramanathan)

      The ferroelectric domain structure in strained NaNbO3 thin films grown on DyScO3 substrate is investigated. Structural properties of the domains and direction of the polarization vector vary with film thickness and are connected to the onset of plastic strain relaxation.

    4. Study of charged defects for substitutionally doped chromium in hexagonal barium titanate from first-principles theory (pages 527–531)

      Sanjeev K. Nayak, Waheed A. Adeagbo, Hans T. Langhammer, Wolfram Hergert, Thomas Müller and Rolf Böttcher

      Version of Record online: 25 MAR 2014 | DOI: 10.1002/pssr.201409032

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      Part of Focus Issue on “Functional Oxides” (Eds.: T. Frauenheim, J. M. Knaup, P. Broqvist, S. Ramanathan)

      Defect properties and charge states of Cr doped BaTiO3 are studied for the hexagonal structure using density functional theory and applying post-processing corrections. While the cubic BaTiO3 contains one formula unit per unit cell, six formula units are necessary to describe the hexagonal BaTiO3. Cr is found to occupy the Ti sites and has a charge state of –1 (Cr3+ in ionic model), which is valid for a wide range of growth conditions in agreement with experimental results.

    5. Ferroelectric properties and switching endurance of Hf0.5Zr0.5O2 films on TiN bottom and TiN or RuO2 top electrodes (pages 532–535)

      Min Hyuk Park, Han Joon Kim, Yu Jin Kim, Woojin Jeon, Taehwan Moon and Cheol Seong Hwang

      Version of Record online: 17 FEB 2014 | DOI: 10.1002/pssr.201409017

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      Part of Focus Issue on “Functional Oxides” (Eds.: T. Frauenheim, J. M. Knaup, P. Broqvist, S. Ramanathan)

      The TiN/Hf0.5Zr0.5O2/TiN capacitor can endure up to 109 times the electric cycling, which is promising for the next-generation memory. RuO2 top electrode was reduced during annealing due to the reactive TiN bottom electrode, resulting in the degradation of the ferroelectric properties and endurance. The endurance of the TiN/Hf0.5Zr0.5O2/TiN capacitors is optimized by changing the film thickness and the post-annealing temperature.

    6. Retention properties with high-temperature resistance in (Bi,Pr)(Fe,Mn)O3 thin film capacitor (pages 536–539)

      Yukihiro Nomura, Keisuke Nomura, Koyo Kinoshita, Takeshi Kawae and Akiharu Morimoto

      Version of Record online: 17 FEB 2014 | DOI: 10.1002/pssr.201309022

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      Part of Focus Issue on “Functional Oxides” (Eds.: T. Frauenheim, J. M. Knaup, P. Broqvist, S. Ramanathan)

      For expanding the application field of the ferroelectric non-volatile memory, the long-term data stability (retention) at high temperatures is important. This Letter demonstrates retention properties with a stronger high-temperature resistance in (Bi,Pr)(Fe,Mn)O3 (BPFM) thin film capacitor compared to that of conventional Pb(Zr,Ti)O3 (PZT) capacitor.

    7. On the SET/RESET current asymmetry in electrochemical metallization memory cells (pages 540–544)

      Stephan Menzel and Rainer Waser

      Version of Record online: 20 JAN 2014 | DOI: 10.1002/pssr.201308310

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      Part of Focus Issue on “Functional Oxides” (Eds.: T. Frauenheim, J. M. Knaup, P. Broqvist, S. Ramanathan)

      The origin of the SET/RESET current asymmetry in electrochemical metallization memory (ECM) cells is discussed using an advanced simulation model. The simulation results suggest that the experimentally observed asymmetry can be physically understood by: (i) the geometric asymmetry between the Cu/Ag filament tip and the counter electrode in combination with (ii) the electrochemically favored Cu/Ag oxidation. Thus, this study deepens the understanding of ECM cells.

    8. Systematic calculations of On (n = 1 to 6) polytypes of LiCoO2 (pages 545–548)

      Craig A. J. Fisher, Akihide Kuwabara, Hiroki Moriwake, Hideki Oki, Keiichi Kohama and Yuichi Ikuhara

      Version of Record online: 15 MAY 2014 | DOI: 10.1002/pssr.201409167

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      Part of Focus Issue on “Functional Oxides” (Eds.: T. Frauenheim, J. M. Knaup, P. Broqvist, S. Ramanathan)

      Different stacking configurations of close-packed oxygen layers, with cations sandwiched in between on octahedral sites, lead to various polytypes of LiCoO2 with different energetic and electrochemical properties. A systematic comparison of these polytypes using first-principles calculations provides new insights into their properties. The theoretical cell voltage is found to be maximum for the structure with least anisotropy and densest packing, namely the O3-ABCABC polytype.

    9. Reduction of the TiO2–x melting temperature induced by oxygen deficiency with implications on experimental data accuracy and structural transition processes (pages 549–553)

      J. M. Knaup, J. Marx and T. Frauenheim

      Version of Record online: 7 MAR 2014 | DOI: 10.1002/pssr.201409042

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      Part of Focus Issue on “Functional Oxides” (Eds.: T. Frauenheim, J. M. Knaup, P. Broqvist, S. Ramanathan)

      The melting of metal oxides has a crucial influence on ceramics production but may also be an important step in the phase transitions governing the function of memristors. Molecular dynamics simulation of rutile titanium dioxide shows a stronger reduction of the melting temperature induced by O deficiency than experimental data. The authors propose an explanation of this difference based on the well-known thermal reduction effect.

    10. Raman active phonon modes of cubic In2O3 (pages 554–559)

      Christian Kranert, Rüdiger Schmidt-Grund and Marius Grundmann

      Version of Record online: 15 JAN 2014 | DOI: 10.1002/pssr.201409004

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      Part of Focus Issue on “Functional Oxides” (Eds.: T. Frauenheim, J. M. Knaup, P. Broqvist, S. Ramanathan)

      In typical Raman experiments on In2O3 samples, only a few of its 22 expected Raman active phonon modes have been observed. In this Letter, the authors report that most of the missing modes can be detected for near-resonant excitation at λ = 325 nm and T = 10 K. Further, the symmetry and spectral properties of these modes are determined.

    11. Electronic structure and stability of low symmetry Ta2O5polymorphs (pages 560–565)

      Ja-Yong Kim, Blanka Magyari-Köpe, Kee-Jeung Lee, Hyeong-Soo Kim, Seok-Hee Lee and Yoshio Nishi

      Version of Record online: 20 MAY 2014 | DOI: 10.1002/pssr.201409018

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      Part of Focus Issue on “Functional Oxides” (Eds.: T. Frauenheim, J. M. Knaup, P. Broqvist, S. Ramanathan)

      A pseudo-hexagonal structure containing 2/3 Ta atoms 6 O coordinated and 1/3 7 O coordinated (see left part of the figure) is predicted to be a metastable Ta2O5 polymorph and possibly stabilize in polycrystalline films. An oxygen vacancy created between 3 Ta atoms of 6 O coordination induces a localized defect state (right part of the figure), 2.5 eV above the valence band maximum. The obtained bandgap, XRD spectra and defect level position agree well with the experimental results.

    12. Theoretical study of charge separation at the rutile–anatase interface (pages 566–570)

      Jolla Kullgren, Huynh Anh Huy, Bálint Aradi, Thomas Frauenheim and Peter Deák

      Version of Record online: 11 MAR 2014 | DOI: 10.1002/pssr.201409048

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      Part of Focus Issue on “Functional Oxides” (Eds.: T. Frauenheim, J. M. Knaup, P. Broqvist, S. Ramanathan)

      In this Letter, the band alignment at the rutile/anatase interface has been determined with high-level electronic structure calculations. The results show unambiguously that if the two phases are in direct contact, the bands of rutile are at higher energies. This alignment suggests that electrons will accumulate in anatase, and holes in rutile.

    13. Intrinsic energy band alignment of functional oxides (pages 571–576)

      Shunyi Li, Feng Chen, Robert Schafranek, Thorsten J. M. Bayer, Karsten Rachut, Anne Fuchs, Sebastian Siol, Mirko Weidner, Mareike Hohmann, Verena Pfeifer, Jan Morasch, Cosmina Ghinea, Emmanuel Arveux, Richard Günzler, Jürgen Gassmann, Christoph Körber, Yvonne Gassenbauer, Frank Säuberlich, Gutlapalli Venkata Rao, Sandrine Payan, Mario Maglione, Cristina Chirila, Lucian Pintilie, Lichao Jia, Klaus Ellmer, Michael Naderer, Klaus Reichmann, Ulrich Böttger, Sebastian Schmelzer, Raluca C. Frunza, Hana Uršič, Barbara Malič, Wen-Bin Wu, Paul Erhart and Andreas Klein

      Version of Record online: 5 MAR 2014 | DOI: 10.1002/pssr.201409034

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      Part of Focus Issue on “Functional Oxides” (Eds.: T. Frauenheim, J. M. Knaup, P. Broqvist, S. Ramanathan)

      In this Letter, the intrinsic energy band alignment of a wide range of functional oxides has been studied systematically. The transitive nature and its correlation with orbital contributions provide a fundamental understanding as well as a rational guideline for predicting intrinsic band alignment between oxides.

    14. Band alignment at band-insulator/Mott-insulator interfaces (pages 577–582)

      A. Janotti, L. Bjaalie, B. Himmetoglu and C. G. Van de Walle

      Version of Record online: 14 MAY 2014 | DOI: 10.1002/pssr.201409088

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      Part of Focus Issue on “Functional Oxides” (Eds.: T. Frauenheim, J. M. Knaup, P. Broqvist, S. Ramanathan)

      The band alignment of a band insulator SrTiO3 and Mott insulators GdTiO3 and YTiO3 are determined from first-principles calculations. The band offset is a key ingredient in determining fascinating phenomena that occur at the interface of complex oxides, such as the formation of a high-density two-dimensional electron gas, with potential applications in electronic devices.

    15. Polarons and oxygen vacancies at the surface of anatase TiO2 (pages 583–586)

      Peter Deák, Jolla Kullgren and Thomas Frauenheim

      Version of Record online: 5 MAY 2014 | DOI: 10.1002/pssr.201409139

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      Part of Focus Issue on “Functional Oxides” (Eds.: T. Frauenheim, J. M. Knaup, P. Broqvist, S. Ramanathan)

      In case of strong electron–phonon coupling, charge carriers can be self-trapped in small polaron states. While in bulk anatase-TiO2 this does not happen with electrons, we show that it does on the surface. Donors (like Nb, or the oxygen vacancy VO) near the surface autoionize into these deeper polaron traps. This stabilizes VO on the surface w.r. to bulk.

    16. TaON surface energetics and optical spectra (pages 587–591)

      Tobit R. Esch, Jandro Vidic and Thomas Bredow

      Version of Record online: 7 MAR 2014 | DOI: 10.1002/pssr.201409077

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      Part of Focus Issue on “Functional Oxides” (Eds.: T. Frauenheim, J. M. Knaup, P. Broqvist, S. Ramanathan)

      The authors have studied the surface stability and electronic structure of TaON low-index surfaces with two possible anion configurations at hybrid DFT-level. Additionally, they performed MSINDO-CIS calculations and present optical spectra for the bulk and surfaces.

    17. Surface treatment of electrodeposited n-type Cu2O thin films for applications in Cu2O based devices (pages 592–595)

      K. M. D. C. Jayathilaka, V. Kapaklis, W. Siripala and J. K. D. S. Jayanetti

      Version of Record online: 26 FEB 2014 | DOI: 10.1002/pssr.201409011

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      Part of Focus Issue on “Functional Oxides” (Eds.: T. Frauenheim, J. M. Knaup, P. Broqvist, S. Ramanathan)

      This Letter reports on films which had undergone the ammonium sulfide treatment. The films showed reduced resistivity, enhanced spectral photoresponse and better current–voltage characteristics upon ammonium sulfide treatment. Results revealed that the n-type Cu2O films improved the peak output photocurrent performance by about 50 times compared to that of bare Cu2O films due to the passivation of defects in the film by sulfur.

    18. Evaluation of the photocatalytic (visible-light) activity of cold gas sprayed TiO2 layers on metal sheets (pages 596–599)

      Janna Freitag and Detlef W. Bahnemann

      Version of Record online: 15 MAY 2014 | DOI: 10.1002/pssr.201409098

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      Part of Focus Issue on “Functional Oxides” (Eds.: T. Frauenheim, J. M. Knaup, P. Broqvist, S. Ramanathan)

      The photocatalytic properties of cold gas sprayed titanium dioxide layers on metal sheets have been investigated employing the ISO 22197-2 standard test for acetaldehyde degradation in the gas phase. The influence of the metal–semiconductor contact, e.g. a Schottky contact, on the photocatalytic behavior of the titanium dioxide layers is studied. Due to a variation of spray parameters, such as temperature and pressure, yellowish layers are obtained showing an activity under visible light irradiation.

    19. Reactive oxygen species in stoichiometric ceria: Bulk and low-index surfaces (pages 600–604)

      Jolla Kullgren, Kersti Hermansson and Peter Broqvist

      Version of Record online: 7 APR 2014 | DOI: 10.1002/pssr.201409099

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      Part of Focus Issue on “Functional Oxides” (Eds.: T. Frauenheim, J. M. Knaup, P. Broqvist, S. Ramanathan)

      While molecular oxygen is only physisorbed on ceria(111) surfaces (right figure), it may trigger intrinsic peroxide formation on ceria(110) surfaces (left figure). Such peroxide species are stabilized by molecular oxygen adsorbed in the form of superoxide species. This coexistence of intrinsic and extrinsic reactive oxygen species (ROS) is anticipated to be stable at low temperatures, and can be important for understanding the ROS chemistry for nanoceria used in low-temperature applications.

    20. Metal-oxide sites for facile methane dissociation (pages 605–609)

      Adriana Trinchero, Anders Hellman and Henrik Grönbeck

      Version of Record online: 23 APR 2014 | DOI: 10.1002/pssr.201409090

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      Part of Focus Issue on “Functional Oxides” (Eds.: T. Frauenheim, J. M. Knaup, P. Broqvist, S. Ramanathan)

      Catalysts for efficient methane oxidation are key components in the increased use of bio- and natural gas. First principles calculations are used to explore different metal oxides for methane dissociation. Low activation energies are present on metal oxides where the initial state is stabilized via reduced Pauli repulsion. The effect is local and single Pd atoms prepared with appropriate ligands are predicted to dissociate methane at low temperatures.

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