A density functional theory study on the acetylene cyclotrimerization on Pd-modified Au(111) surface

[1]  S. Nam,et al.  Role of different Pd/Pt ensembles in determining CO chemisorption on Au-based bimetallic alloys: A first-principles study , 2015 .

[2]  C. Fan,et al.  Adsorption Mechanism of Acetylene Hydrogenation , 2014 .

[3]  A. Tkatchenko,et al.  Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces. , 2014, The Journal of chemical physics.

[4]  X. Ju,et al.  Adsorption and Decomposition Mechanism of 1,1‐Diamino‐2,2‐dinitroethylene on Al(111) Surface by Periodic DFT Calculations , 2012 .

[5]  N. Russo,et al.  Adsorption of Ethylene, Vinyl, Acetic Acid, and Acetate Species on PdAu(111) and PdAu(100) Surface Alloys: A Cluster Model Study. , 2009, Journal of chemical theory and computation.

[6]  D. Goodman,et al.  Atomic-scale assembly of a heterogeneous catalytic site. , 2007, Journal of the American Chemical Society.

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

[8]  D. Goodman,et al.  Particle size effects in vinyl acetate synthesis over Pd/SiO2 , 2005 .

[9]  L. Giordano,et al.  Acetylene trimerization on Ag, Pd and Rh atoms deposited on MgO thin films. , 2005, Physical chemistry chemical physics : PCCP.

[10]  L. Giordano,et al.  Acetylene polymerization on supported transition metal clusters , 2003 .

[11]  L. Giordano,et al.  Selectivity of Surface Defects for the Activation of Supported Metal Atoms: Acetylene Cyclotrimerization on Pd1/MgO , 2002 .

[12]  L. Kesmodel,et al.  Benzene formation from acetylene on Pd(1 1 1): a high-resolution electron energy loss spectroscopy study , 2000 .

[13]  N. Rösch,et al.  Acetylene cyclotrimerization on supported size-selected Pd-n clusters (1 <= n <= 30): one atom is enough! , 2000 .

[14]  R. M. Lambert,et al.  Catalysis with monometallic and bimetallic films: Trimerization of acetylene to benzene on Pd/Ru(001) and (Pd+Au)/Ru(001) , 1999 .

[15]  T. Madey,et al.  A survey of acetylene cyclization on single crystals, supported particles and bimetallic surfaces: new cyclization studies on bimetallic Pd/W(211) , 1998 .

[16]  Clausen,et al.  Design of a surface alloy catalyst for steam reforming , 1998, Science.

[17]  D. Goodman,et al.  PARTICLE SIZE EFFECTS IN THE ACETYLENE CYCLOTRIMERIZATION ON PLANAR MODEL AL2O3 THIN FILM SUPPORTED PD CLUSTERS , 1997 .

[18]  A. Fahmi,et al.  Density Functional Study of Ethylene Adsorption on Palladium Clusters , 1996 .

[19]  W. Tysoe,et al.  Statistics of reactive ensembles on regular surfaces : application to benzene from acetylene on Pd(111) , 1996 .

[20]  A. R. Lomas,et al.  Ensemble effects in the coupling of acetylene to benzene on a bimetallic surface: A study with Pd{111}/Au , 1996 .

[21]  R. M. Lambert,et al.  Surface Structure and Reactivity in the Cyclization of Acetylene to Benzene with Pd Overlayers and Pd/Au Surface Alloys on Au{111} , 1995 .

[22]  R. M. Lambert,et al.  Cyclization of acetylene over Pd(111): a theoretical study of reaction mechanisms and surface intermediates , 1994 .

[23]  D. Saldin,et al.  NEXAFS identification of a catalytic reaction intermediate: C4H4 on Pd(111) , 1993 .

[24]  R. M. Lambert,et al.  Critical ensemble required for acetylene cyclization on palladium(111): a study of steric inhibition by coadsorbed oxygen , 1992 .

[25]  H. Hoffmann,et al.  Discovery of a tilted form of benzene chemisorbed on Pd(111): As NEXAFS and photoemission investigation , 1990 .

[26]  Paxton,et al.  High-precision sampling for Brillouin-zone integration in metals. , 1989, Physical review. B, Condensed matter.

[27]  C. H. Patterson,et al.  Molecular pathways in the cyclotrimerisation of acetylene on Pd(111): Vibrational spectra of the C4H4 intermediate and its thermal decomposition products , 1989 .

[28]  G. Somorjai,et al.  Conversion of acetylene to benzene over palladium single-crystal surfaces. 1. The low-pressure stoichiometric and the high-pressure catalytic reactions , 1986 .

[29]  R. M. Lambert,et al.  Photoelectron spectroscopy and heterogeneous catalysis: Benzene and ethylene from acetylene on palladium (111) , 1983 .

[30]  G. Ertl,et al.  Low temperature formation of benzene from acetylene on a Pd(111) surface , 1983 .

[31]  T. Gentle,et al.  Acetylene, ethylene, and arene chemistry of palladium surfaces , 1983 .

[32]  D. Chadi,et al.  Special points for Brillouin-zone integrations , 1977 .

[33]  D. Saldin,et al.  A near-edge X-ray absorption fine structure and photoelectron spectroscopic study of the structure of acetylene on Pd(111) at low temperature , 1992 .