Identification of the structure sensitivity of nitrogen molecule (N-2) activation and ammonia synthesis on metal surfaces is important for the mechanistic understanding and rational design of more efficient catalysts. In the present work, density functional theory calculations together with microkinetic simulations were performed to study the influence of cobalt crystal structures including hexagonal close-packed (HCP) and face-centered cubic (FCC) on nitrogen molecule dissociation and ammonia synthesis. Molecular and dissociative adsorption energies of N-2 as well as dissociation barriers are calculated for a total of ten cobalt surfaces. It is found that molecular adsorption energies on Co surfaces vary modestly on the order of 0.25 eV, w...
Identifying the structure sensitivity of catalysts in reactions, such as Fischer-Tropsch synthesis f...
A dissertation submitted to the Faculty of Science, University of the Witwatersrand, Johannesburg, i...
The adsorption and dissociation of carbon monoxide (CO) have been studied on 81 Transition Metal (TM...
Identification of the structure sensitivity of nitrogen molecule (N-2) activation and ammonia synthe...
Identification of the structure sensitivity of nitrogen molecule (N2) activation and ammonia synthes...
Ammonia adsorption and decomposition on defect-rich hcp-Co(0001) surfaces were investigated under ul...
Ammonia adsorption and decomposition on defect-rich hcp-Co(0001) surfaces were investigated under ul...
Industrial synthesis of ammonia takes place at high temperatures and pressures via the dissociative ...
In order to fundamentally understand cobalt catalyst deactivation in Fischer-Tropsch synthesis (FTS)...
Exploring the dependence of the structure activity relationship of catalysts is important for improv...
Exploring the dependence of the structure–activity relationship of catalysts is important for improv...
CO<sub>2</sub> has a potentially bright future as a carbon resource because it is very cheap and abu...
CO2 has a potentially bright future as a carbon resource because it is very cheap and abundant. The ...
Cobalt molybdenum nitride (Co3Mo3N) is one of the most active catalysts for ammonia synthesis, altho...
In this review, we present the recent progress in ammonia synthesis research using density functiona...
Identifying the structure sensitivity of catalysts in reactions, such as Fischer-Tropsch synthesis f...
A dissertation submitted to the Faculty of Science, University of the Witwatersrand, Johannesburg, i...
The adsorption and dissociation of carbon monoxide (CO) have been studied on 81 Transition Metal (TM...
Identification of the structure sensitivity of nitrogen molecule (N-2) activation and ammonia synthe...
Identification of the structure sensitivity of nitrogen molecule (N2) activation and ammonia synthes...
Ammonia adsorption and decomposition on defect-rich hcp-Co(0001) surfaces were investigated under ul...
Ammonia adsorption and decomposition on defect-rich hcp-Co(0001) surfaces were investigated under ul...
Industrial synthesis of ammonia takes place at high temperatures and pressures via the dissociative ...
In order to fundamentally understand cobalt catalyst deactivation in Fischer-Tropsch synthesis (FTS)...
Exploring the dependence of the structure activity relationship of catalysts is important for improv...
Exploring the dependence of the structure–activity relationship of catalysts is important for improv...
CO<sub>2</sub> has a potentially bright future as a carbon resource because it is very cheap and abu...
CO2 has a potentially bright future as a carbon resource because it is very cheap and abundant. The ...
Cobalt molybdenum nitride (Co3Mo3N) is one of the most active catalysts for ammonia synthesis, altho...
In this review, we present the recent progress in ammonia synthesis research using density functiona...
Identifying the structure sensitivity of catalysts in reactions, such as Fischer-Tropsch synthesis f...
A dissertation submitted to the Faculty of Science, University of the Witwatersrand, Johannesburg, i...
The adsorption and dissociation of carbon monoxide (CO) have been studied on 81 Transition Metal (TM...