ChemInform Abstract: Factors Determining CO Adsorption Sites on Pd and Pt (100) and (111) Surfaces: Theoretical Study

1986 ◽  
Vol 17 (15) ◽  
Author(s):  
A. B. ANDERSON ◽  
MD. K. AWAD
Keyword(s):  
Theoretical Study ◽  
Co Adsorption ◽  
Adsorption Sites

A theoretical study of CO adsorption on FeCo(100) and the effect of alloying

2011 ◽  
Vol 605 (7-8) ◽  
pp. 681-688 ◽  
Author(s):  
Panithita Rochana ◽  
Jennifer Wilcox
Keyword(s):  
Theoretical Study ◽  
Co Adsorption ◽  
Effect Of Alloying

The co-adsorption of Cu2+ and Zn2+ with adsorption sites surface-lattice reforming on calcined layered double hydroxides

RSC Advances ◽  
2015 ◽  
Vol 5 (36) ◽  
pp. 28369-28378 ◽  
Author(s):  
Yuxin Xiao ◽  
Mingming Sun ◽  
Lin Zhang ◽  
Xue Gao ◽  
Jixin Su ◽  
...  
Keyword(s):  
Layered Double Hydroxides ◽  
Co Adsorption ◽  
Adsorption Sites ◽  
Surface Lattice ◽  
Double Hydroxides

The picture shows that how the CLDHs recover into the hydrotalcite structure in the process of adsorption of Cu2+ and Zn2+.

A Theoretical Study of H2S Toxic Gas Adsorption on Pristine and Doped Monolayer (AlN)21 Using Density Functional Theory

2020 ◽  
Vol 12 (02) ◽  
pp. 99-111
Author(s):  
Jamal A. Shlaka ◽  
◽  
Abbas H. Abo Nasria
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Gas Adsorption ◽  
Aluminium Nitride ◽  
Functional Theory ◽  
Adsorption Sites ◽  
Gas Molecules ◽  
Toxic Gas ◽  
Center Ring

Been studying the interactions between graphene - like aluminium nitride P(AlN)21 nano ribbons doped and defect (AlN)21Sheet, Molecules and small toxic gas molecules ( H2S), were built for two different adsorption sites on graphene like aluminium nitride P(AlN)21. this was done by employing B3LYP density functional theory (DFT) with 6-31G*(d,p) using Gaussian 09 program, Gaussian viw5.0 package of programs and Nanotube Modeller program 2018. the adsorptions of H2S on P(AlN)21, (C) atoms-doped P(AL-N)20 sheet, D-P(AL-N)20 and D-(C)atoms-doped P(AL-N)19 (on atom) with (Ead) (-0.468eV),(-0.473 eV), (-0.457 eV), (-0.4478 eV) and (-0.454 eV), respectively, (Ead) of H2S on the center ring of the P(AL-N)21, (C) atoms-doped P(AL-N)20 sheet, D-P(AL-N)20 and D-(C,B)atoms-doped P(AL-N)19 sheet are (-0.280 eV),(-0.465 eV), (-0.405 eV), (-0.468 eV) and -0.282 eV), respectively, are weak physisorption . However, the adsorptions of H2S, on the ((AlN)20 -B and D- (AlN)19 -B), (on atom N and center ring the sheet) are a strong chemisorption because of the (Ead) larger than -0.5 eV, due to the strong interaction, the ((AlN)20-B and D-(AlN)19-B), could catalyst or activate, through the results that we obtained, which are the improvement of the sheet P(AlN)21 by doping and per forming a defect in, it that can be used to design sensors. DOI: http://dx.doi.org/10.31257/2018/JKP/2020/120210

Theoretical Study of Adsorption Sites on the (001) Surfaces of 1:1 Clay Minerals

Langmuir ◽  
2002 ◽  
Vol 18 (1) ◽  
pp. 139-147 ◽  
Author(s):  
Daniel Tunega ◽  
Georg Haberhauer ◽  
Martin H. Gerzabek ◽  
Hans Lischka
Keyword(s):  
Clay Minerals ◽  
Theoretical Study ◽  
Adsorption Sites

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.

Benzene and carbon monoxide co-adsorption on Pt(1 1 1): a theoretical study

2004 ◽  
Vol 236 (1-4) ◽  
pp. 394-405 ◽  
Author(s):  
Paula V Jasen ◽  
Graciela Brizuela ◽  
Zulma Padin ◽  
Estela A Gonzalez ◽  
Alfredo Juan
Keyword(s):  
Carbon Monoxide ◽  
Theoretical Study ◽  
Co Adsorption

The role of sorbate in the determination of preferential adsorption sites in zeolite HY: A theoretical study

2007 ◽  
Vol 103 (1-3) ◽  
pp. 280-283 ◽  
Author(s):  
Siricharn S. Jirapongphan ◽  
Juliusz Warzywoda ◽  
David E. Budil ◽  
Albert Sacco
Keyword(s):  
Theoretical Study ◽  
Adsorption Sites ◽  
Preferential Adsorption

Experimental and theoretical study of CO adsorption on the surface of single phase hexagonally plate ZnO

2014 ◽  
Vol 315 ◽  
pp. 8-15 ◽  
Author(s):  
Amin Akbari ◽  
Azam Anaraki Firooz ◽  
Javad Beheshtian ◽  
Abbas Ali Khodadadi
Keyword(s):  
Single Phase ◽  
Theoretical Study ◽  
Co Adsorption

scholarly journals Theoretical Study of CO Adsorption on Perfect and Defective Gold Surfaces

2013 ◽  
Vol 31 (9) ◽  
pp. 823-828 ◽  
Author(s):  
Yingying Wang ◽  
Bing Xu ◽  
Wanyi Shen
Keyword(s):  
Theoretical Study ◽  
Co Adsorption ◽  
Gold Surfaces
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