Computational methods in heterogeneous catalysis
The unprecedented ability of computations to probe atomic-level details of catalytic systems
holds immense promise for the fundamentals-based bottom-up design of novel …
holds immense promise for the fundamentals-based bottom-up design of novel …
Effects of ensembles, ligand, and strain on adsorbate binding to alloy surfaces
Alloying elements with strong and weak adsorption properties can produce a catalyst with
optimally tuned adsorbate binding. A full understanding of this alloying effect, however, is …
optimally tuned adsorbate binding. A full understanding of this alloying effect, however, is …
Metal semiconductor heterostructures for photocatalytic conversion of light energy
For fast separation of the photogenerated charge carriers, metal semiconductor
heterostructures have emerged as one of the leading materials in recent years. Among …
heterostructures have emerged as one of the leading materials in recent years. Among …
A Linear Scaling Relation for CO Oxidation on CeO2-Supported Pd
Resolving the structure and composition of supported nanoparticles under reaction
conditions remains a challenge in heterogeneous catalysis. Advanced configurational …
conditions remains a challenge in heterogeneous catalysis. Advanced configurational …
Typical crystal face effects of different morphology ceria on the activity of Pd/CeO2 catalysts for lean methane combustion
Y Lei, W Li, Q Liu, Q Lin, X Zheng, Q Huang, S Guan… - Fuel, 2018 - Elsevier
The catalytic efficiency of CeO 2 carriers and the catalytic properties of palladium (Pd)
nanocrystals loaded on different morphology CeO 2 carrier were studied for lean methane …
nanocrystals loaded on different morphology CeO 2 carrier were studied for lean methane …
Gold–Copper Nano-Alloy, “Tumbaga”, in the Era of Nano: Phase Diagram and Segregation
Gold–copper (Au–Cu) phases were employed already by pre-Columbian civilizations,
essentially in decorative arts, whereas nowadays, they emerge in nanotechnology as an …
essentially in decorative arts, whereas nowadays, they emerge in nanotechnology as an …
Selectivity for ethanol partial oxidation: the unique chemistry of single-atom alloy catalysts on Au, Ag, and Cu (111)
Recently, we found that the atomic ensemble effect is the dominant effect influencing
catalysis on surfaces alloyed with strong-and weak-binding elements, determining the …
catalysis on surfaces alloyed with strong-and weak-binding elements, determining the …
Role of Reduced CeO2(110) Surface for CO2 Reduction to CO and Methanol
Density functional theory (DFT) calculations were performed to study the mechanism of
carbon dioxide (CO2) reduction to carbon monoxide (CO) and methanol (CH3OH) on CeO2 …
carbon dioxide (CO2) reduction to carbon monoxide (CO) and methanol (CH3OH) on CeO2 …
Ethanol decomposition on Pd–Au alloy catalysts
The mechanisms of ethanol (EtOH) decomposition via C–C or C–O bond cleavage on alloy
surfaces are currently not well understood. In this study, we model EtOH decomposition on …
surfaces are currently not well understood. In this study, we model EtOH decomposition on …
Finely controlled multimetallic nanocluster catalysts for solvent-free aerobic oxidation of hydrocarbons
M Takahashi, H Koizumi, WJ Chun, M Kori… - Science …, 2017 - science.org
The catalytic activity of alloy nanoparticles depends on the particle size and composition
ratio of different metals. Alloy nanoparticles composed of Pd, Pt, and Au are widely used as …
ratio of different metals. Alloy nanoparticles composed of Pd, Pt, and Au are widely used as …