Add to ORKGRecent studies of the reactivity of single atoms and small atomic clusters has created interest in the effect of different support materials on the effectiveness of transition metals as catalysts for propane dehydrogenation. As a continuation of previous work carried out in the Summer of 2017 and Spring of 2018, I will utilize density functional theory as implemented in the VASP program to model an Alumina (Al2O3) surface. Then building on previous work, I will use the surface as a support for single transition metal (TM) atoms and small TM clusters and will use the climbing-image nudged elastic band (CI-NEB) algorithm in order to calculate the minimum energy pathway for the reaction. I will then compare the calculated activation energy wit...
Microkinetic analysis combined with the results obtained from density functional theory calculations...
The d-band model of Hammer and N{\o}rskovsuccessfully rationalizes the catalytic properties of trans...
A promising route to produce olefins, the building blocks for plastics and chemicals, is the nonoxid...
Recent studies of the reactivity of single atoms and small atomic clusters has created interest in t...
Recent interest in so-called single-atom catalysts raises the question of how single transition meta...
Developing more reactive and selective catalysts for petrochemical refining and synthesis, specifica...
The d-band model has been useful in understanding how adsorbate molecules form bonds and interact wi...
Developing more reactive and selective catalysts for petrochemical refining and synthesis, specifica...
Developing more reactive and selective catalysts for petrochemical refining, specifically the dehydr...
When searching for a more efficient way to dehydrogenate propane into propene, the use of sub-nanome...
Our research seeks to determine the propane dehydrogenation (PDH) reaction pathways using various tr...
Platinum-based bimetallic nanoparticles are analyzed by the application of density functional theory...
Propane dehydrogenation is a critical process of producing propylene, an important feedstock for the...
Propane dehydrogenation (PDH) is used to produce propene, which is the primary building block for ma...
International audienceBy using density functional theory (DFT) and ab initio molecular dynamics, we ...
Microkinetic analysis combined with the results obtained from density functional theory calculations...
The d-band model of Hammer and N{\o}rskovsuccessfully rationalizes the catalytic properties of trans...
A promising route to produce olefins, the building blocks for plastics and chemicals, is the nonoxid...
Recent studies of the reactivity of single atoms and small atomic clusters has created interest in t...
Recent interest in so-called single-atom catalysts raises the question of how single transition meta...
Developing more reactive and selective catalysts for petrochemical refining and synthesis, specifica...
The d-band model has been useful in understanding how adsorbate molecules form bonds and interact wi...
Developing more reactive and selective catalysts for petrochemical refining and synthesis, specifica...
Developing more reactive and selective catalysts for petrochemical refining, specifically the dehydr...
When searching for a more efficient way to dehydrogenate propane into propene, the use of sub-nanome...
Our research seeks to determine the propane dehydrogenation (PDH) reaction pathways using various tr...
Platinum-based bimetallic nanoparticles are analyzed by the application of density functional theory...
Propane dehydrogenation is a critical process of producing propylene, an important feedstock for the...
Propane dehydrogenation (PDH) is used to produce propene, which is the primary building block for ma...
International audienceBy using density functional theory (DFT) and ab initio molecular dynamics, we ...
Microkinetic analysis combined with the results obtained from density functional theory calculations...
The d-band model of Hammer and N{\o}rskovsuccessfully rationalizes the catalytic properties of trans...
A promising route to produce olefins, the building blocks for plastics and chemicals, is the nonoxid...