Catalytic Properties of Surface Sites on Pd Clusters for Direct H2O2 Synthesis from H2 and O2: A DFT Study

2013 ◽  
Vol 117 (36) ◽  
pp. 18540-18548 ◽  
Author(s):  
Takashi Deguchi ◽  
Masakazu Iwamoto
Keyword(s):  
Catalytic Properties ◽  
Dft Study ◽  
Surface Sites ◽  
Pd Clusters

A DFT Study of the Adhesion of Pd Clusters on ZnO SWNTs and Adsorption of Gas Molecules on Pd/ZnO SWNTs

2009 ◽  
Vol 113 (51) ◽  
pp. 21338-21341 ◽  
Author(s):  
Yan Su ◽  
Qiang-qiang Meng ◽  
Jian-guo Wang
Keyword(s):  
Dft Study ◽  
Gas Molecules ◽  
Pd Clusters

Geometries, stabilities and electronic properties of bimetallic AlnPdm (n = 1–10, m = 1,2) clusters

2018 ◽  
Vol 32 (07) ◽  
pp. 1850073
Author(s):  
Ya-Fen Li ◽  
Fu-Qiang Zhang ◽  
Fang-Qin Ren ◽  
Wen-Jin Ma
Keyword(s):  
Electronic Properties ◽  
Three Dimensional ◽  
Dft Method ◽  
Electron Cloud ◽  
Nonlinear Optical Effect ◽  
Aluminum Clusters ◽  
Surface Sites ◽  
Orbital Hybridization ◽  
Peripheral Position ◽  
Pd Clusters

The geometries, stabilities and electronic properties of Al[Formula: see text]Pd[Formula: see text] (n = 1–10, m = 1, 2) have been systematically investigated by using the DFT method at B3PW91/GENECP level. The optimized results indicate that the lowest-energy structures of Al[Formula: see text]Pd clusters prefer to form three-dimensional (3D) structures and the Pd atom occupies a peripheral position of Al[Formula: see text]Pd clusters. The most stable Al[Formula: see text]Pd2 clusters can be obtained by adding one Al atom to the most stable structure of Al[Formula: see text]Pd2 clusters except for n = 7 and 10. The two Pd atoms are found to occupy the exclusive surface sites. The analysis of stabilities reveals that Al3Pd[Formula: see text] and Al7Pd[Formula: see text] clusters are more stable than their neighbors. The doping of Pd atoms enhances the stabilities of aluminum clusters. The charges always transfer from Al atoms to Pd atoms in Al[Formula: see text]Pd[Formula: see text] clusters. There exists strong spd orbital hybridization between Pd and Al. The results of polarizability imply that the nucleus and electron cloud of these clusters are easily affected by the external field and the nonlinear optical effect of Al[Formula: see text]Pd and Al[Formula: see text]Pd2 clusters is enhanced with the increase of cluster size.

From Al2O3-supported Ni(II)–ethylenediamine complexes to CO hydrogenation catalysts: Characterization of the surface sites and catalytic properties

2009 ◽  
Vol 362 (1-2) ◽  
pp. 34-39 ◽  
Author(s):  
Eric Marceau ◽  
Axel Löfberg ◽  
Jean-Marc Giraudon ◽  
Fabien Négrier ◽  
Michel Che ◽  
...  
Keyword(s):  
Co Hydrogenation ◽  
Catalytic Properties ◽  
Hydrogenation Catalysts ◽  
Surface Sites ◽  
Supported Ni

Synthesis, characterization and DFT study of oxorhenium(v) complexes incorporating quinoline based tridentate ligands

RSC Advances ◽  
2015 ◽  
Vol 5 (20) ◽  
pp. 15084-15095 ◽  
Author(s):  
Rupa Sarkar ◽  
Amar Hens ◽  
Kajal Krishna Rajak
Keyword(s):  
Electronic Structure ◽  
Schiff Base ◽  
Absorption Spectra ◽  
Catalytic Properties ◽  
Dft Study ◽  
Schiff Base Ligands ◽  
Tridentate Ligands ◽  
X Ray

Two mononuclear Re(v) complexes were synthesized using two different O, N, N coordinating Schiff base ligands. The X-ray structure and catalytic properties of the complexes are investigated and the electronic structure and absorption spectra were also calculated.

Precisely modulating the surface sites on atomically monodispersed gold-based nanoclusters for controlling their catalytic performances

Nanoscale ◽  
2020 ◽  
Vol 12 (35) ◽  
pp. 18004-18012
Author(s):  
Yongnan Sun ◽  
Xinglian Cheng ◽  
Yuying Zhang ◽  
Ancheng Tang ◽  
Xiao Cai ◽  
...  
Keyword(s):  
Catalytic Properties ◽  
Surface Sites ◽  
Catalytic Performances

The catalytic properties of atomically precise gold-based nanoclusters can be tailored by precisely modulating the surface sites on the nanoclusters.

Understanding iridium oxide nanoparticle surface sites by their interaction with catechol

2017 ◽  
Vol 19 (24) ◽  
pp. 16151-16158 ◽  
Author(s):  
Daniel Finkelstein-Shapiro ◽  
Maxime Fournier ◽  
Dalvin D. Méndez-Hernández ◽  
Chengchen Guo ◽  
Monica Calatayud ◽  
...  
Keyword(s):  
Catalytic Properties ◽  
Iridium Oxide ◽  
Surface Sites ◽  
Nanoparticle Surface ◽  
Oxide Nanoparticle

We report the first method to quantitatively understand the optical and catalytic properties of IrOx nanoparticles.

Catalytic Properties of Surface Sites on Metal Oxides and Their Characterization by X-Ray Photoelectron Spectroscopy

1975 ◽  
Author(s):  
R. G. Squires ◽  
L. F. Albright ◽  
W. N. Delgass ◽  
R. A. Walton ◽  
N. Winograd
Keyword(s):  
Metal Oxides ◽  
Photoelectron Spectroscopy ◽  
Catalytic Properties ◽  
X Ray ◽  
Surface Sites

The adsorption of small size Pd clusters on a g-C3N4 quantum dot: DFT and TD-DFT study

2019 ◽  
Vol 6 (10) ◽  
pp. 105079
Author(s):  
Sayyed Mahdi Hosseini ◽  
Mehran Ghiaci ◽  
Hossein Farrokhpour
Keyword(s):  
Quantum Dot ◽  
Dft Study ◽  
Td Dft ◽  
Pd Clusters

Tailoring catalytic properties of V2O3 to propane dehydrogenation through single-atom doping: A DFT study

2020 ◽  
Author(s):  
Jun Zhang ◽  
Rui-Jia Zhou ◽  
Qing-Yu Chang ◽  
Zhi-Jun Sui ◽  
Xing-Gui Zhou ◽  
...  
Keyword(s):  
Catalytic Properties ◽  
Dft Study ◽  
Propane Dehydrogenation ◽  
Single Atom
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