First-principle calculations of C2H4 adsorption on Pd–Au (001) slab

[1]  G. Hutchings,et al.  Au–Pd supported nanocrystals as catalysts for the direct synthesis of hydrogen peroxide from H2 and O2 , 2008 .

[2]  T. Akita,et al.  First-Principles Calculations of Pd/Au(100) Interfaces with Adsorbates , 2008 .

[3]  Fuminobu Hori,et al.  Analytical TEM observation of Au–Pd nanoparticles prepared by sonochemical method , 2008 .

[4]  X. Gong,et al.  Ensemble effects on ethylene dehydrogenation on PdAu(001) surfaces investigated with first-principles calculations and nudged-elastic-band simulations , 2007 .

[5]  G. Hutchings,et al.  Direct Synthesis of Hydrogen Peroxide from H2 and O2 Using Al2O3 Supported Au−Pd Catalysts , 2006 .

[6]  G. Hutchings,et al.  Solvent-Free Oxidation of Primary Alcohols to Aldehydes Using Au-Pd/TiO2 Catalysts , 2006, Science.

[7]  G. Hutchings,et al.  Direct synthesis of hydrogen peroxide from H2 and O2 using Au–Pd/Fe2O3 catalysts , 2005 .

[8]  Cheol-Woo Yi,et al.  The Promotional Effect of Gold in Catalysis by Palladium-Gold , 2005, Science.

[9]  H. Freund,et al.  Hydrogenation on metal surfaces: why are nanoparticles more active than single crystals? , 2003, Angewandte Chemie.

[10]  A. Gross,et al.  Local reactivity of thin Pd overlayers on Au single crystals , 2003 .

[11]  A. Gross,et al.  Local reactivity of metal overlayers: Density functional theory calculations of Pd on Au , 2003 .

[12]  Donghai Mei,et al.  Effects of Alloying Pd and Au on the Hydrogenation of Ethylene: An ab initio-Based Dynamic Monte Carlo Study , 2002 .

[13]  J. Gomes,et al.  The adsorption of ethylene on the (100) surfaces of platinum, palladium and nickel: a DFT study , 2001 .

[14]  K. Uosaki,et al.  Thickness dependent electrochemical reactivity of epitaxially electrodeposited palladium thin layers on Au(111) and Au(100) surfaces , 2001 .

[15]  Yasuaki Maeda,et al.  Characterization and Catalytic Activity of Core−Shell Structured Gold/Palladium Bimetallic Nanoparticles Synthesized by the Sonochemical Method , 2000 .

[16]  G. Kresse,et al.  From ultrasoft pseudopotentials to the projector augmented-wave method , 1999 .

[17]  G. E. Matthews,et al.  Comparison of the Projector Augmented-Wave, Pseudopotential, and Linearized Augmented- Plane-Wave Formalisms for Density-Functional Calculations of Solids , 1997 .

[18]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[19]  Blöchl,et al.  Projector augmented-wave method. , 1994, Physical review. B, Condensed matter.

[20]  A. Becke Density-functional thermochemistry. III. The role of exact exchange , 1993 .

[21]  M. Dewar,et al.  Relationship between olefinic .pi. complexes and three-membered rings , 1979 .

[22]  E. K. Plyler,et al.  The Structure of Ethylene from Infrared Spectra1 , 1958 .

[23]  Donghai Mei,et al.  Ethylene hydrogenation over bimetallic Pd/Au(111) surfaces: Application of quantum chemical results and dynamic Monte Carlo simulation , 2003 .