A theoretical study of the effects of the charge state and size of gold clusters on the adsorption and dissociation of H2

2009 ◽  
Vol 130 (3) ◽  
pp. 034701 ◽  
Author(s):  
Guo-Jun Kang ◽  
Zhao-Xu Chen ◽  
Zhe Li ◽  
Xiang He
Keyword(s):  
Charge State ◽  
Theoretical Study ◽  
Gold Clusters ◽  
Adsorption And Dissociation

Dissociation of H2O molecule adsorbed on Si (001) 2×1 surface: a theoretical study

2008 ◽  
Vol 1145 ◽  
Author(s):  
Hyun-Chul Oh ◽  
Hwa-Il Seo ◽  
Yeong-Cheol Kim
Keyword(s):  
Water Molecule ◽  
Room Temperature ◽  
Surface Coverage ◽  
Theoretical Study ◽  
Surface Model ◽  
Water Molecules ◽  
First Principles Calculations ◽  
Adsorption Sites ◽  
Adsorption Surface ◽  
Adsorption And Dissociation

AbstractThe adsorption and dissociation behavior of water molecule below and above the critical dissociation temperatures were studied by first principles calculations. We found that water-molecule adsorption (surface coverage, θ=0.25) on the down Si atom of a Si dimer in two dimers surface model was 0.26 eV more favorable than that on the up Si atom. The activation energies of water molecule on the down Si atom for interdimer and intradimer dissociations were 0.17 eV and 0.20 eV, respectively. Due to the lower activation energy, the water molecule splits into H and OH immediately once it adsorbs on down Si atom of the Si (001) surface at room temperature. There were three different adsorption sites among four sites of the two dimers for the second water molecule (θ=0.5): one was preoccupied by OH of the first water molecule; up Si atom of the same-dimer with 76.3 % probability, up Si atom of the adjacent-dimer with 23.6 % probability, and down Si atom of the adjacent-dimer with 0.1 % probability. Thus, ½ monolayer of OH sites on the Si (001) surface are irregularly distributed when water molecules are adsorbed and dissociated at room temperature.

A theoretical study of the effects of transition metal dopants on the adsorption and dissociation of hydrogen on nickel clusters

2013 ◽  
Vol 113 (15) ◽  
pp. 1940-1948 ◽  
Author(s):  
Natarajan Sathiyamoorthy Venkataramanan ◽  
Ambigapathy Suvitha ◽  
Hiroshi Mizuseki ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Transition Metal ◽  
Theoretical Study ◽  
Nickel Clusters ◽  
Adsorption And Dissociation

Theoretical study on adsorption and dissociation of NO2 molecules on BNNT surface

2013 ◽  
Vol 283 ◽  
pp. 881-887 ◽  
Author(s):  
Preeti Singla ◽  
Sonal Singhal ◽  
Neetu Goel
Keyword(s):  
Theoretical Study ◽  
Adsorption And Dissociation

A Theoretical Study on Interaction of Small Gold Clusters Aun(n = 4, 6, 8) with xDNA Base Pairs

2009 ◽  
Vol 27 (1) ◽  
pp. 65-81 ◽  
Author(s):  
Purshotam Sharma ◽  
Sitansh Sharma ◽  
Abhijit Mitra ◽  
Harjinder Singh
Keyword(s):  
Theoretical Study ◽  
Gold Clusters ◽  
Base Pairs
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