Adsorption and Dissociation of H2O on a W(111) Surface:  A Computational Study

2007 ◽  
Vol 111 (46) ◽  
pp. 17333-17339 ◽  
Author(s):  
Hsin-Tsung Chen ◽  
Djamaladdin G. Musaev ◽  
M. C. Lin
Keyword(s):  
Computational Study ◽  
Adsorption And Dissociation

A computational study on the effect of Ni impurity and O-vacancy on the adsorption and dissociation of water molecules on the surface of anatase (101)

2020 ◽  
Vol 136 ◽  
pp. 109176 ◽  
Author(s):  
Mohammadreza Elahifard ◽  
Hajar Heydari ◽  
Reza Behjatmanesh-Ardakani ◽  
Bijan Peik ◽  
Seyedsaeid Ahmadvand
Keyword(s):  
Computational Study ◽  
Water Molecules ◽  
O Vacancy ◽  
Adsorption And Dissociation

scholarly journals Computational study of the adsorption and dissociation of phenol on Pt and Rh surfaces

2012 ◽  
Vol 14 (16) ◽  
pp. 5849 ◽  
Author(s):  
Maija L. Honkela ◽  
Jonas Björk ◽  
Mats Persson
Keyword(s):  
Computational Study ◽  
Adsorption And Dissociation

Adsorption and Dissociation of the HCl and Cl2 Molecules on W(111) Surface: A Computational Study

2008 ◽  
Vol 112 (32) ◽  
pp. 12342-12348 ◽  
Author(s):  
Hui-Lung Chen ◽  
Shin-Pon Ju ◽  
Hsin-Tsung Chen ◽  
Djamaladdin G. Musaev ◽  
M. C. Lin
Keyword(s):  
Computational Study ◽  
Adsorption And Dissociation

Adsorption and dissociation of NH3 on clean and hydroxylated TiO2 rutile (110) surfaces: A computational study

2010 ◽  
Vol 32 (6) ◽  
pp. 1101-1112 ◽  
Author(s):  
Jee-Gong Chang ◽  
Hsin-Tsung Chen ◽  
Shin-Pon Ju ◽  
Ching-Sheng Chang ◽  
Meng-Hsiung Weng
Keyword(s):  
Computational Study ◽  
Tio2 Rutile ◽  
Adsorption And Dissociation

Theoretical Investigation of H2 Interactions on ZnO Cluster: DFT Approach

2018 ◽  
Vol 17 (03) ◽  
pp. 1760041 ◽  
Author(s):  
A. Aruna Devi ◽  
S. Vidya ◽  
P. K. Rai ◽  
B. G. Jeyaprakash
Keyword(s):  
Binding Energy ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Energy Gap ◽  
Computational Study ◽  
Mulliken Charge ◽  
Intrinsic Reaction Coordinate ◽  
Adsorption Sites ◽  
Dissociation Mechanisms ◽  
Adsorption And Dissociation

A computational study on adsorption and dissociation mechanisms of H2 molecule on ZnO cluster was analysed using Density Functional Theory (DFT) approach in Gaussian 09 software. The stable sites for hydrogen adsorption were inferred from the adsorption energy and bond length. Further investigations such as Mulliken charge, HOMO–LUMO energy gap and intrinsic reaction coordinate (IRC) were performed for the stable adsorption sites. It infers that the (ZnO)6 cluster has the highest binding energy of 1.851[Formula: see text]eV (O-site) and the least binding energy of [Formula: see text]3.865[Formula: see text]eV (O-site), showing most favorable size for both adsorption and dissociation of H2 molecule. The IRC plot clearly shows the dissociation mechanism of hydrogen on the ZnO cluster.

Adsorption and Dissociation of COx(x= 1, 2) on W(111) Surface :  A Computational Study

2008 ◽  
Vol 112 (9) ◽  
pp. 3341-3348 ◽  
Author(s):  
Hsin-Tsung Chen ◽  
Djamaladdin G. Musaev ◽  
M. C. Lin
Keyword(s):  
Computational Study ◽  
Adsorption And Dissociation
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