Segregation of Fischer–Tropsch reactants on cobalt nanoparticle surfaces

2014 ◽  
Vol 50 (49) ◽  
pp. 6537-6539 ◽  
Author(s):  
E. A. Lewis ◽  
D. Le ◽  
A. D. Jewell ◽  
C. J. Murphy ◽  
T. S. Rahman ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Cobalt Nanoparticles ◽  
Fischer Tropsch ◽  
Functional Theory ◽  
Scanning Tunnelling ◽  
Tunnelling Microscopy ◽  
Cobalt Nanoparticle

Scanning tunnelling microscopy reveals segregation of carbon monoxide and hydrogen, the two Fischer–Tropsch synthesis reactants, on cobalt nanoparticles at catalytically relevant coverages. Density functional theory calculations elucidate the energetics.

The interplay between structural perfectness and CO oxidation catalysis on aluminum, phosphorous and silicon complexes of corroles

2019 ◽  
Vol 21 (14) ◽  
pp. 7661-7674 ◽  
Author(s):  
Afshan Mohajeri ◽  
Nasim Hassani
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Co Oxidation ◽  
Catalytic Oxidation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Oxidation Catalysis ◽  
Functional Theory ◽  
Oxidation Of Carbon Monoxide

Catalytic oxidation of carbon monoxide on perfect and defective structures of corrole complexes with aluminum, phosphorous and silicon have been investigated by performing density functional theory calculations.

A DFT-D study of the interaction of methane, carbon monoxide, and nitrogen with cation-exchanged SAPO-34

2015 ◽  
Vol 230 (5) ◽  
Author(s):  
Michael Fischer ◽  
Robert G. Bell
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dispersion Correction ◽  
Functional Theory ◽  
Guest Molecules ◽  
Semi Empirical ◽  
Methane Carbon

AbstractDensity-functional theory calculations including a semi-empirical dispersion correction (DFT-D) are employed to study the interaction of small guest molecules (CH

scholarly journals Covalent coupling via dehalogenation on Ni(111) supported boron nitride and graphene

2015 ◽  
Vol 51 (12) ◽  
pp. 2440-2443 ◽  
Author(s):  
Claudius Morchutt ◽  
Jonas Björk ◽  
Sören Krotzky ◽  
Rico Gutzler ◽  
Klaus Kern
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Scanning Tunnelling Microscopy ◽  
Functional Theory ◽  
Covalent Coupling ◽  
Scanning Tunnelling ◽  
Tunnelling Microscopy

Polymerization of 1,3,5-tris(4-bromophenyl)benzene on graphene and hexagonal boron nitride is investigated by scanning tunnelling microscopy and density functional theory.

scholarly journals Theoretical Study of CO Adsorption and Activation on Orthorhombic Fe7C3(001) Surfaces for Fischer–Tropsch Synthesis Using Density Functional Theory Calculations

Energies ◽  
2021 ◽  
Vol 14 (3) ◽  
pp. 563
Author(s):  
Hee-Joon Chun ◽  
Yong Tae Kim
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Co Adsorption ◽  
Density Functional Theory Calculations ◽  
Tropsch Synthesis ◽  
Fischer Tropsch ◽  
Functional Theory ◽  
Fischer Tropsch Synthesis ◽  
Co Dissociation ◽  
Co Activation

Fischer–Tropsch synthesis (FTS), which converts CO and H2 into useful hydrocarbon products, has attracted considerable attention as an efficient method to replace crude oil resources. Fe-based catalysts are mainly used in industrial FTS, and Fe7C3 is a common carbide phase in the FTS reaction. However, the intrinsic catalytic properties of Fe7C3 are theoretically unknown. Therefore, as a first attempt to understand the FTS reaction on Fe7C3, direct CO* dissociation on orthorhombic Fe7C3(001) (o-Fe7C3(001)) surfaces was studied using density functional theory (DFT) calculations. The surface energies of 14 terminations of o-Fe7C3(001) were first compared, and the results showed that (001)0.20 was the most thermodynamically stable termination. Furthermore, to understand the effect of the surface C atom coverage on CO* activation, C–O bond dissociation was performed on the o-Fe7C3(001)0.85, (001)0.13, (001)0.20, (001)0.09, and (001)0.99 surfaces, where the surface C atom coverages were 0.00, 0.17, 0.33, 0.33, and 0.60, respectively. The results showed that the CO* activation linearly decreased as the surface C atom coverage increased. Therefore, it can be concluded that the thermodynamic and kinetic selectivity toward direct CO* dissociation increased when the o-Fe7C3(001) surface had more C* vacancies.

scholarly journals Understanding the self-assembly of TCNQ on Cu(111): a combined study based on scanning tunnelling microscopy experiments and density functional theory simulations

RSC Advances ◽  
2016 ◽  
Vol 6 (18) ◽  
pp. 15071-15079 ◽  
Author(s):  
Daniele Stradi ◽  
Bogdana Borca ◽  
Sara Barja ◽  
Manuela Garnica ◽  
Cristina Díaz ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Self Assembly ◽  
Density Functional ◽  
Scanning Tunnelling Microscopy ◽  
The Self ◽  
Functional Theory ◽  
Scanning Tunnelling ◽  
Tunnelling Microscopy ◽  
Deposition Conditions

Two polymorphic structures of TCNQ on Cu(111) can be formed by varying the deposition conditions.

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.

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