First-principles design of a single-atom–alloy propane dehydrogenation catalyst
The complexity of heterogeneous catalysts means that a priori design of new catalytic
materials is difficult, but the well-defined nature of single-atom–alloy catalysts has made it …
materials is difficult, but the well-defined nature of single-atom–alloy catalysts has made it …
Recent developments of single atom alloy catalysts for electrocatalytic hydrogenation reactions
This review discusses the recent developments of single-atom alloy (SAA) catalysts toward
CO 2, CO, N 2, and NO 3–hydrogenation reactions in the electrocatalysis context, a natural …
CO 2, CO, N 2, and NO 3–hydrogenation reactions in the electrocatalysis context, a natural …
One Decade of Computational Studies on Single-Atom Alloys: Is In Silico Design within Reach?
Conspectus Single-Atom alloys (SAAs) are an emerging class of materials consisting of a
coinage metal (Cu, Ag, and Au) doped, at the single-atom limit, with another metal. As …
coinage metal (Cu, Ag, and Au) doped, at the single-atom limit, with another metal. As …
Periodic trends in adsorption energies around single-atom alloy active sites
Single-atom alloys (SAAs) make up a special class of alloy surface catalysts that offer well-
defined, isolated active sites in a more inert metal host. The dopant sites are generally …
defined, isolated active sites in a more inert metal host. The dopant sites are generally …
Investigating spillover energy as a descriptor for single-atom alloy catalyst design
The identification of thermodynamic descriptors of catalytic performance is essential for the
rational design of heterogeneous catalysts. Here, we investigate how spillover energy, a …
rational design of heterogeneous catalysts. Here, we investigate how spillover energy, a …
Electrocatalytic Reduction of CO2 to C1 Compounds by Zn-Based Monatomic Alloys: A DFT Calculation
Y Wang, M Zheng, X Wang, X Zhou - Catalysts, 2022 - mdpi.com
Electrocatalytic reduction of carbon dioxide to produce usable products and fuels such as
alkanes, alkenes, and alcohols, is a very promising strategy. Recent experiments have …
alkanes, alkenes, and alcohols, is a very promising strategy. Recent experiments have …
Dynamic Pt coordination in dilute AgPt alloy nanoparticle catalysts under reactive environments
Single atom alloy (SAA) catalysts, consisting of oxide supported dilute alloy nanoparticles
(NPs), have become increasingly popular due to their unique chemical reactivity and ability …
(NPs), have become increasingly popular due to their unique chemical reactivity and ability …
[HTML][HTML] Formation of a Ti–Cu (111) single atom alloy: Structure and CO binding
A single atom Ti–Cu (111) surface alloy can be generated by depositing small amounts of Ti
onto Cu (111) at slightly elevated surface temperatures (∼ 500 to 600 K). Scanning …
onto Cu (111) at slightly elevated surface temperatures (∼ 500 to 600 K). Scanning …
Advances in simulating dilute alloy nanoparticles for catalysis
Dilute alloy (DA) catalysts, including single-atom alloys (SAAs), which are comprised of trace
amounts of an active promoter metal dispersed on the surface of a selective host metal, offer …
amounts of an active promoter metal dispersed on the surface of a selective host metal, offer …
Observation and characterization of dicarbonyls on a RhCu single-atom alloy
Dicarbonyl species are ubiquitous on Rh/oxide catalysts and are known to form on Rh+
centers. However, dicarbonyl species have never been directly observed on single-atom …
centers. However, dicarbonyl species have never been directly observed on single-atom …