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Title of Journal: J Clust Sci

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Abbravation: Journal of Cluster Science

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Springer US

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DOI

10.1007/s11248-011-9517-7

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ISSN

1572-8862

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Computer Simulation of Binary Platinum–Cobalt Nano

Authors: V Pokhmurskii S Korniy V Kopylets
Publish Date: 2011/06/21
Volume: 22, Issue: 3, Pages: 449-458
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Abstract

On the basis of the quantumchemical method of density functional theory DFT in cluster approximation binary nanoclusters of platinumcobalt are simulated and their interactions with molecular and atomic oxygen are calculated It was shown that a binary nanocluster Pt37Co18 constructed of platinum atom outer shell has the lowest adsorption heat for both molecular and atomic oxygen This may contribute favorably to accelerate oxygen reduction on catalytic electrodes The results obtained are in good satisfaction with known experimental and theoretical data indicating the perspectives of the proposed approximation for theoretical search of chemical composition and structure of effective binary nanocatalysts with platinum as cathode materials in low temperature membrane fuel cells

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  2. Molybdenum Bisphosphonates with Cr(III) or Mn(III) Ions
  3. Novel Nanomaterials Based on Inorganic Molybdenum Octahedral Clusters
  4. A New Sandwich Polyoxometalate Constructed from a Zn 6 12+ Hexagon Cluster Sandwiched by Two B-α-[BiW 9 O 33 ] 9−
  5. Synthesis and Characterization of Stable Iron Oxide Nanoparticle with Amino Covalent Binding on the Surface for Biomedical Application
  6. Reactions of Unsaturated Quinoline Triosmium Clusters [Os 3 (CO) 9 (μ 3 -η 2 -C 9 H 5 (4-R)N)(μ-H)] (R=Me or H) with Tetramethylthiourea: X-ray Structures of [Os 3 (CO) 8 (μ-η 2 -C 9 H 5 (4-Me)N)(η 2 -SC(NMe 2 NCH 2 Me)(μ-H) 2 ] and [Os 3 (CO) 9 (μ-η 2 -C 9 H 6 N)(η 1 -SC(NMe 2 ) 2 )(μ-H)]
  7. Introducing Transition-Metal Complex Together with Conjugated Ligand into Polymeric Iodoplumbate: Structure Characterization, Properties and Theoretical Study of a New Semi-Conductive Hybrid: {[Cu(II)(2,2′-bipy) 3 ][Pb 2 I 6 ]} n
  8. Synthesis of Platinum Nanoparticles-Decorated Poly( p -Phenylenediamine) Colloids with a High Performance for Methanol Electrocatalysis for Direct Methanol Fuel Cells
  9. Low-Energy Structures of Binary Pt–Sn Clusters from Global Search Using Genetic Algorithm and Density Functional Theory
  10. Synthesis and Characterization of a 3-D Framework Constructed from [V 12 B 18 O 54 (OH) 6 (H 2 O)] 10− Clusters and K + Cations
  11. Structural, Electronic, and Magnetic Properties of MB n (M = Y, Zr, Nb, Mo, Tc, Ru, n ≤ 8) Clusters
  12. Small Tin Oxide Grains: Structural and Electronic Properties Evaluated using the Density Functional Theory
  13. One Novel Trinuclear Nickel(II) Cluster Containing a Pyramidal Ni 3 ( μ 3 -OH) Core: Crystal Structure and Hirshfeld Surface Analysis
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  19. Bio-template Synthesis of Nanoparticle by Cage-shaped Protein Supramolecule, Apoferritin
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  21. One-Dimensional Bi 2 WO 6 Nanofibers Controllable Synthesis by Electrospinning and Enhanced Visible Photocatalytic Degradation Performances
  22. New Member of Organic Ligand Functionalized TMSP: Synthesis, Characterized and Properties of Na 15 [(Mn II (COOH)) 3 (AsW 9 O 33 ) 2 ]·15H 2 O
  23. Facile Synthesis of ZIF-8/ZnO/Polyoxometalate Ternary Composite Materials for Efficient and Rapid Removal of Cationic Organic Dye
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