Electronic Effects in CO Chemisorption on Pt−Pb Intermetallic Surfaces:  A Theoretical Study

2007 ◽  
Vol 111 (46) ◽  
pp. 17357-17369 ◽  
Author(s):  
Chinmoy Ranjan ◽  
Roald Hoffmann ◽  
Francis J. DiSalvo ◽  
Héctor D. Abruña
Keyword(s):  
Theoretical Study ◽  
Electronic Effects ◽  
Co Chemisorption ◽  
Co Chemisorption On Pt

Theoretical Study on the Behavior of CO Chemisorption on Low-index Platinum Surfaces

2007 ◽  
Vol 23 (11) ◽  
pp. 1728-1732
Author(s):  
REN Yun-Peng ◽  
◽  
◽  
LU Yu-Xiang ◽  
LOU Qi
Keyword(s):  
Theoretical Study ◽  
Co Chemisorption ◽  
Platinum Surfaces

SIMULATION OF CO CHEMISORPTION ON Pt SUPPORTED ON FRACTAL SURFACES

2005 ◽  
Vol 04 (03) ◽  
pp. 769-785 ◽  
Author(s):  
GIANINA DOBRESCU ◽  
IUDIT FANGLI ◽  
MIRCEA RUSU
Keyword(s):  
Active Sites ◽  
Energy Surface ◽  
Weak Interactions ◽  
Fractal Surface ◽  
High Concentration ◽  
Co Chemisorption ◽  
Fractal Surfaces ◽  
Lennard Jones ◽  
Planar Surfaces ◽  
Co Chemisorption On Pt

CO chemisorption on Pt supported on fractal surfaces was simulated in order to compute chemisorption dimension and active sites fractal dimension. Pt deposition was simulated using different models on both fractal and planar surfaces. The potential energy surface with two adsorption positions model was used to compute Pt–CO interaction and a Lennard–Jones 6–12 potential was used to simulate CO–CO interaction. Two Pt phases on fractal surface, one at low concentration — the dispersed phase and the second at high concentration — the aggregated phase characterized by weak interactions with support are obtained. The results are in accord with experimental data of CO chemisorption on Pt supported on γ-alumina. Computed data obtained for planar support are compared with those obtained on fractal support. The effect of fractal support on chemisorption data is underlined.

Surface phase transitions in CO chemisorption on Pt{110}

1982 ◽  
Vol 117 (1-3) ◽  
pp. A202
Author(s):  
Peter Hofmann ◽  
SimonR. Bare ◽  
DavidA. King
Keyword(s):  
Phase Transitions ◽  
Surface Phase ◽  
Co Chemisorption ◽  
Surface Phase Transitions ◽  
Co Chemisorption On Pt

scholarly journals Theoretical Study of the Electronic Effects in the Intramolecular Ketene-Styrene [2+2] Cycloaddition

2019 ◽  
Vol 54 (4) ◽  
Author(s):  
Manuel Fernando Rubio ◽  
Federico Jiménez-Cruz ◽  
Guillermo Ramírez-Galicia
Keyword(s):  
Transition State ◽  
Theoretical Study ◽  
Positive Charge ◽  
Ring Structure ◽  
Experimental Results ◽  
Electronic Effects ◽  
Hartree Fock ◽  
Reaction Constant ◽  
Remote Substituent

DFT (B3LYP/6-31+G*) and post-Hartree-Fock (MP2/6-31+G*//B3LYP/6-31G*) calculations were carried out in order to explain the effect of a remote substituent in the intramolecular ketene-styrene [2+2] cycloaddition of p-substituted 2-methyl-7-arylhepta- 1,6-dien-1-one which produces the bicycle[3.1.1] or the bicycle [3.2.0] heptanones according to Bèlanger experimental results. The transition state geometries were found as an asynchronous process with a three-member ring structure and an incipient positive charge development. Kinetic and thermodynamic controls were proposed at B3LYP/6-31+G* to determine which product is most likely to form in a competence reaction. In addition, the value of the ρ experimental reaction constant was reproduced, ρ ~ -1.34.

Single crystal modelling of the SMSI phenomenon: Structure, composition, electronic effects and CO chemisorption at the Ru(0001)/TiOx interface

1988 ◽  
Vol 1 (1-3) ◽  
pp. 41-50 ◽  
Author(s):  
Jas Pal S. Badyal ◽  
Andrew J. Gellman ◽  
Robert W. Judd ◽  
Richard M. Lambert
Keyword(s):  
Single Crystal ◽  
Electronic Effects ◽  
Co Chemisorption

The barrier to internal rotation and electronic effects in para-halogenophenols: theoretical study

2004 ◽  
Vol 386 (1-3) ◽  
pp. 95-100 ◽  
Author(s):  
Wiktor Zierkiewicz ◽  
Danuta Michalska ◽  
Pavel Hobza
Keyword(s):  
Internal Rotation ◽  
Theoretical Study ◽  
Electronic Effects

Theoretical Study of CO Chemisorption on Au(111) and PdAu Alloy Surfaces

2014 ◽  
Vol 11 (1) ◽  
pp. 41-46
Author(s):  
Yingying Wang ◽  
Dongju Zhang ◽  
Chengbu Liu
Keyword(s):  
Theoretical Study ◽  
Co Chemisorption
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