Study on carbon deposition associated with catalytic CH4 reforming by using density functional theory

Fuel ◽  
2013 ◽  
Vol 113 ◽  
pp. 712-718 ◽  
Author(s):  
Hongyan Liu ◽  
Baojun Wang ◽  
Maohong Fan ◽  
Neil Henson ◽  
Yulong Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Carbon Deposition ◽  
Functional Theory ◽  
Ch4 Reforming

Thermodynamics and kinetics of carbon deposits on cobalt: a combined density functional theory and kinetic Monte Carlo study

2016 ◽  
Vol 18 (41) ◽  
pp. 28515-28523 ◽  
Author(s):  
Antonius P. J. Jansen ◽  
Ravi Agrawal ◽  
Leonardo Spanu
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Surface Diffusion ◽  
Density Functional ◽  
Carbon Deposition ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
Functional Theory ◽  
Thermodynamics And Kinetics ◽  
Kinetics Of

We have studied the thermodynamics and kinetics of carbon deposition on a cobalt surface. Our results clearly show that the competition between fast subsurface diffusion and slower surface diffusion controls the kinetics of carbon deposit formation.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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