A DFT study on carbon monoxide adsorption onto hydroxylated α-Al2O3(0001) surfaces

2014 ◽  
Vol 16 (27) ◽  
pp. 14287-14297 ◽  
Author(s):  
C. Rohmann ◽  
J. B. Metson ◽  
H. Idriss
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Density Functional ◽  
Dft Study ◽  
Functional Theory ◽  
Carbon Monoxide Adsorption ◽  
Adsorption Of Co ◽  
Α Al2o3

The adsorption of CO onto the hydroxylated α-Al2O3(0001) surface was studied using density functional theory (DFT). Red: surface O; purple: surface Al; green: O of OH; white: H of OH; orange: CO.

Adsorption of CO on the rutile TiO2(110) surface: a dispersion-corrected density functional theory study

2017 ◽  
Vol 19 (3) ◽  
pp. 2487-2494 ◽  
Author(s):  
João P. Prates Ramalho ◽  
Francesc Illas ◽  
José R. B. Gomes
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Rutile Tio2 ◽  
Adsorption Of Co

The geometry, energy and stretching frequency of carbon monoxide on the rutile TiO2(110) surface for coverages between 0.125 and 1.5 ML are investigated by means of density functional theory calculations.

scholarly journals Boron and nitrogen doping in graphene: an experimental and density functional theory (DFT) study

Nano Express ◽  
2020 ◽  
Vol 1 (1) ◽  
pp. 010027
Author(s):  
Cantekin Kaykılarlı ◽  
Deniz Uzunsoy ◽  
Ebru Devrim Şam Parmak ◽  
Mehmet Ferdi Fellah ◽  
Özgen Çolak Çakır
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Nitrogen Doping ◽  
Dft Study ◽  
Functional Theory

Mechanistic understanding of the Cu(i)-catalyzed domino reaction constructing 1-aryl-1,2,3-triazole from electron-rich aryl bromide, alkyne, and sodium azide: a DFT study

2021 ◽  
Author(s):  
Hanlin Gan ◽  
Liang Peng ◽  
Feng Long Gu
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Sodium Azide ◽  
Density Functional ◽  
Dft Study ◽  
Domino Reaction ◽  
Aryl Bromide ◽  
Functional Theory ◽  
Mechanistic Understanding

The mechanism of the Cu(i)-catalyzed domino reaction furnishing 1-aryl-1,2,3-triazole assisted by CuI and 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) is explored with density functional theory (DFT) calculations.

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