Ab-Initio calculations of the CO adsorption and dissociation on substitutional Fe-Cu surface alloys relevant to Fischer-Tropsch Synthesis:bcc-(Cu)Fe(100) andfcc-(Fe)Cu(100)

2013 ◽  
Vol 45 (7) ◽  
pp. 1081-1087 ◽  
Author(s):  
MohammadReza Elahifard ◽  
Elham Fazeli ◽  
Azadeh Joshani ◽  
MohammadReza Gholami
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Co Adsorption ◽  
Surface Alloys ◽  
Fischer Tropsch ◽  
Adsorption And Dissociation ◽  
Substitutional Fe

Suppression by Pt of CO adsorption and dissociation and methane formation on Fe5C2(100) surfaces

2018 ◽  
Vol 20 (39) ◽  
pp. 25246-25255 ◽  
Author(s):  
Yurong He ◽  
Peng Zhao ◽  
Jinjia Liu ◽  
Wenping Guo ◽  
Yong Yang ◽  
...  
Keyword(s):  
Density Functional ◽  
Co Adsorption ◽  
Density Functional Theory Method ◽  
Methane Formation ◽  
Fischer Tropsch ◽  
Functional Theory ◽  
Spin Polarized ◽  
Synthesis Catalysts ◽  
Iron Based ◽  
Adsorption And Dissociation

To understand the chemical origin of platinum promotion effects on iron based Fischer–Tropsch synthesis catalysts, the effects of Pt on CO adsorption and dissociation as well as surface carbon hydrogenation on the Fe5C2(100) facet with different surface C* contents have been studied using the spin-polarized density functional theory method.

Parallel between infrared characterisation and ab initio calculations of CO adsorption on sulphided Mo catalysts

2001 ◽  
Vol 70 (1-3) ◽  
pp. 255-269 ◽  
Author(s):  
A. Travert ◽  
C. Dujardin ◽  
F. Maugé ◽  
S. Cristol ◽  
J.F. Paul ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Co Adsorption

CO adsorption on SnO2(110): cluster and periodic ab initio calculations

2000 ◽  
Vol 461 (1-3) ◽  
pp. 54-66 ◽  
Author(s):  
Manuel Melle-Franco ◽  
Gianfranco Pacchioni
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Co Adsorption

scholarly journals Insights on finite size effects in ab initio study of CO adsorption and dissociation on Fe 110 surface

2016 ◽  
Vol 120 (5) ◽  
pp. 055301 ◽  
Author(s):  
Aurab Chakrabarty ◽  
Othmane Bouhali ◽  
Normand Mousseau ◽  
Charlotte S. Becquart ◽  
Fedwa El-Mellouhi
Keyword(s):  
Ab Initio ◽  
Size Effects ◽  
Co Adsorption ◽  
Finite Size ◽  
Ab Initio Study ◽  
Finite Size Effects ◽  
Adsorption And Dissociation

scholarly journals Adsorption and Dissociation of Ni(acac)2 on Iron by Ab Initio Calculations

2020 ◽  
Vol 124 (39) ◽  
pp. 8005-8010
Author(s):  
Chiara Corsini ◽  
Stefan Peeters ◽  
M. C. Righi
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Adsorption And Dissociation

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force
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