Catalytic Mechanism of Pd Adsorption on S-Terminated GaAs(001)-(2 × 6) Surface

Structural and electronic properties of Pd adsorption on clean and S-terminated GaAs(001)-(2 × 6) surfaces are studied using first-principle simulations. Our calculations show that the Pd atom prefers to occupy the HH3 site. The Pd atom is lower than the S atom with 0.15 A. The density of states analysis confirms that S–Ga bond plays an important role in Heck reaction. We also find that the Pd catalysis activity for Pd adsorption on clean GaAs(001)-(2 × 6) surface is weak while it is enhanced when the Pd atom is adsorbed on the S-terminated GaAs(001)-(2 × 6) surface, which is in good agreement with the experiments.

[1]  H. Tan,et al.  Catalyst size dependent growth of Pd-catalyzed one-dimensional InAs nanostructures , 2013 .

[2]  Milutin Smiljanić,et al.  Catalysis of Hydrogen Evolution on Au(111) Modified by Spontaneously Deposited Pd Nanoislands , 2012, Electrocatalysis.

[3]  Sang-Eun Bae,et al.  Size Effects in Monolayer Catalysis—Model Study: Pt Submonolayers on Au(111) , 2012, Electrocatalysis.

[4]  H. Yoshikawa,et al.  Hydroxylated surface of GaAs as a scaffold for a heterogeneous Pd catalyst. , 2012, Physical chemistry chemical physics : PCCP.

[5]  N. Skorodumova,et al.  Catalytic activity of small MgO-supported Au clusters towards CO oxidation : A density functional study , 2010 .

[6]  S. Shuto,et al.  Structure determination of Pd-catalyst supported on S-terminated GaAs(001) using DFT calculation , 2010 .

[7]  E. Wang,et al.  Generic guiding principle for the prediction of metal-induced reconstructions of compound semiconductor surfaces , 2008 .

[8]  T. Konishi,et al.  Investigation on high catalytic activity mechanism of organopalladium catalyst on S-terminated GaAs(001)-(2×6) surface , 2008, 2008 20th International Conference on Indium Phosphide and Related Materials.

[9]  A. Márquez,et al.  Adsorption of Pd Atoms and Dimers on the TiO2 (110) Surface: A First Principles Study , 2007 .

[10]  Y. Arakawa,et al.  Development of a Method for Preparing a Highly Reactive and Stable, Recyclable and Environmentally Benign Organopalladium Catalyst Supported on Sulfur‐Terminated Gallium Arsenide(001): A Three‐Component Catalyst, {Pd}‐S‐GaAs(001), and its Properties , 2006 .

[11]  Y. Arakawa,et al.  Highly Reactive Organopalladium Catalyst Formed on Sulfur-Terminated GaAs(001)-(2 ×6) Surface , 2006 .

[12]  Y. Arakawa,et al.  Novel Palladium Catalyst Supported on GaAs(001) Passivated by Ammonium Sulfide , 2004 .

[13]  M. Pristovsek,et al.  Novel Organopalladium Material Formed on a Sulfur-Terminated GaAs(001) Surface , 2002 .

[14]  D. Goodman,et al.  Structural and electronic properties of Au on TiO{sub 2}(110) , 2000 .

[15]  T. Ohno,et al.  Scanning tunneling spectroscopy and first-principles investigation on GaAs(0 0 1)(2 × 6)-S surface formed by molecular beam epitaxy , 1997 .

[16]  M. Payne,et al.  Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane‐wave study , 2000 .