Single-atom catalysts represent a unique catalytic system with high atomic utilization and tunable reaction pathway. Despite current successes in their optimization and tailoring through structural and synthetic innovations, there is a lack of dynamic modulation approach for the single-atom catalysis. Inspi...
Single-atom catalystsDFT calculationscomputational designenergy descriptorsstructure descriptorsmachine-learningOver the past decade, computational modeling based on density functional theory (DFT) calculations provides a deep insight into the catalytic mechanism of single-atom catalysts (SACs) and paves way ...
Single-atom Fe-N-C catalysts has attracted widespread attentions in the oxygen reduction reaction (ORR). However, the origin of ORR activity on Fe-N-C catalysts is still unclear, which hinder the further improvement of Fe-N-C catalysts. Herein, we provide a model to understand the ORR acti...
When imaging single atom catalysts, it is important to relate the observed concentration to the bulk elemental analysis. Since catalysis is a surface phenomenon, the single atoms of interest are all located on the surface of the catalyst support. A recent example of this analysis can be seen fr...
In the electrochemical CO2 reduction reaction (CO2RR), single atom catalysts (SACs) supported on carbon materials have exhibited high activity and selectivity. However, the carbon supports are mainly graphene and carbon nanotubes, which are composed of sp(2)-hybridized carbon. Graphdiyne with sp-hyb...
Single-atom catalysts (SACs) with active sites of transition metal-nitrogen (TMNx) centers are efficient for the electrochemical nitrogen reduction reaction (NRR), a sustainable strategy of ammonia synthesis, but the loading of active sites is relatively low due to the clustering of transition metal...
DFT comparison of the performance of bare Cu and Cu-alloyed Co single-atom catalyst for CO 2 synthesizing of methanolCatalyticPESMechanismSACBEPCopper-based catalysts have been widely used for CO2synthesizing of methanol, while enhancing the productivity of methanol is a big challenge. Here, we ...
Single-atom catalysts provide an effective approach to reduce the amount of precious metals meanwhile maintain their catalytic activity. However, the sluggish activity of the catalysts for alkaline water dissociation has hampered advances in highly efficient hydrogen production. Herein, we develop a sing...
In this work, the catalyticperformance of transition metal–phthalocyanine (TM–Pc)monolayers as single-atom catalysts for the electroreduction of CO2 was systematically investigated by spin-polarized densityfunctional theory (DFT) calculations. Our results show that the bondingof single metal atoms with...
Single atom alloys (SAAs) catalysts become potential to provide excellent activity, selectivity, and stability toward the selective dehydrogenation of light alkanes by activating the desired C–H bond, however, the ideal metallic combination to best catalyze C 2 H 6 dehydrogenation is unclear yet. ...