Physical catalysts often have multiple sites where reactions can take place. One prominent example is single-atom alloys, where the reactive dopant atoms can preferentially locate in the bulk or at different sites on the surface of the nanoparticle. However, ab initio modeling of catalysts usually only considers one site of the catalyst, neglecting the effects of multiple sites. Here, nanoparticles of copper doped with single-atom rhodium or palladium are modeled for the dehydrogenation of propane. Single-atom alloy nanoparticles are simulated at 400–600 K, using machine learning potentials trained on density functional theory calculations, and then the occupation of different single-atom active sites is identified using a similarity kernel...
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...
Recent interest in so-called single-atom catalysts raises the question of how single transition meta...
The catalytic properties of the single-Pd-doped Cu<sub>55</sub> nanoparticle toward propane dehydrog...
Developing more reactive and selective catalysts for petrochemical refining, specifically the dehydr...
Catalytic dehydrogenation, or the selective removal of hydrogen from hydrocarbons, is an economicall...
Rational catalyst design is crucial toward achieving more energy-efficient and sustainable catalytic...
Rational catalyst design is crucial toward achieving more energy-efficient and sustainable catalytic...
Rational catalyst design is crucial toward achieving more energy-efficient and sustainable catalytic...
Rational catalyst design is crucial toward achieving more energy-efficient and sustainable catalytic...
Developing more reactive and selective catalysts for petrochemical refining and synthesis, specifica...
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...
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...
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...
Recent interest in so-called single-atom catalysts raises the question of how single transition meta...
The catalytic properties of the single-Pd-doped Cu<sub>55</sub> nanoparticle toward propane dehydrog...
Developing more reactive and selective catalysts for petrochemical refining, specifically the dehydr...
Catalytic dehydrogenation, or the selective removal of hydrogen from hydrocarbons, is an economicall...
Rational catalyst design is crucial toward achieving more energy-efficient and sustainable catalytic...
Rational catalyst design is crucial toward achieving more energy-efficient and sustainable catalytic...
Rational catalyst design is crucial toward achieving more energy-efficient and sustainable catalytic...
Rational catalyst design is crucial toward achieving more energy-efficient and sustainable catalytic...
Developing more reactive and selective catalysts for petrochemical refining and synthesis, specifica...
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...
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...
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...