Selectivity for ethanol partial oxidation: the unique chemistry of single-atom alloy catalysts on Au, Ag, and Cu(111)

2019 ◽  
Vol 7 (41) ◽  
pp. 23868-23877 ◽  
Author(s):  
Hao Li ◽  
Wenrui Chai ◽  
Graeme Henkelman
Keyword(s):  
Partial Oxidation ◽  
Single Atom ◽  
Highly Active ◽  
Strong Binding ◽  
Alloy Catalysts ◽  
Single Atom Alloy

Doping of a strong-binding single-atom element into inert close-packed substrates leads to highly active and selective initial dehydrogenation at the α-C–H site of adsorbed ethanol.

scholarly journals Free-atom-like d states in single-atom alloy catalysts

2018 ◽  
Vol 10 (10) ◽  
pp. 1008-1015 ◽  
Author(s):  
M. T. Greiner ◽  
T. E. Jones ◽  
S. Beeg ◽  
L. Zwiener ◽  
M. Scherzer ◽  
...  
Keyword(s):  
Free Atom ◽  
Single Atom ◽  
Alloy Catalysts ◽  
Single Atom Alloy

scholarly journals Catalytic activity, thermal stability and structural evolution of PdCu single-atom alloy catalysts: the effects of size and morphology

RSC Advances ◽  
2022 ◽  
Vol 12 (1) ◽  
pp. 62-71
Author(s):  
Qing Liu ◽  
Xiaoxu Wang ◽  
Lu Li ◽  
Keke Song ◽  
Yanzhou Wang ◽  
...  
Keyword(s):  
Thermal Stability ◽  
Catalytic Activity ◽  
Catalytic Properties ◽  
Structural Evolution ◽  
Md Simulations ◽  
Single Atom ◽  
Structure Evolution ◽  
Size And Morphology ◽  
Alloy Catalysts ◽  
Single Atom Alloy

Catalytic properties and structure evolution of a PdCu nanoalloy with a novel crown-jewel structure are explored using DFT calculations and MD simulations.

Machine Learning-Aided Identification of Single Atom Alloy Catalysts

2020 ◽  
Vol 124 (26) ◽  
pp. 14158-14166 ◽  
Author(s):  
Aparajita Dasgupta ◽  
Yingjie Gao ◽  
Scott R. Broderick ◽  
E. Bruce Pitman ◽  
Krishna Rajan
Keyword(s):  
Machine Learning ◽  
Single Atom ◽  
Alloy Catalysts ◽  
Single Atom Alloy

Atomically dispersed Pd catalysts promote the oxygen evolution reaction in acidic media

2021 ◽  
Author(s):  
Fengjuan Qin ◽  
Danni Zhou ◽  
Mengru Sun ◽  
Wenjing Xu ◽  
Hao Tang ◽  
...  
Keyword(s):  
High Activity ◽  
Hydrothermal Method ◽  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
Single Atom ◽  
Acidic Media ◽  
Pd Catalysts ◽  
Alloy Catalysts ◽  
Excellent Stability ◽  
Single Atom Alloy

Pd–Pt3Sn single-atom alloy catalysts prepared via a hydrothermal method have high activity and excellent stability in acidic media compared with commercial IrO2.

Palladium–gold single atom alloy catalysts for liquid phase selective hydrogenation of 1-hexyne

2017 ◽  
Vol 7 (19) ◽  
pp. 4276-4284 ◽  
Author(s):  
Jilei Liu ◽  
Junjun Shan ◽  
Felicia R. Lucci ◽  
Sufeng Cao ◽  
E. Charles H. Sykes ◽  
...  
Keyword(s):  
Liquid Phase ◽  
Selective Hydrogenation ◽  
Single Atom ◽  
Mild Conditions ◽  
Alloy Catalysts ◽  
Single Atom Alloy ◽  
Single Atom Alloys

Silica supported and unsupported PdAu single atom alloys (SAAs) were investigated for the selective hydrogenation of 1-hexyne to hexenes under mild conditions.

Ethane dehydrogenation over the single-atom alloy catalysts: Screening out the excellent catalyst with the dual descriptors

Fuel ◽  
2021 ◽  
Vol 306 ◽  
pp. 121641
Author(s):  
Yuan Zhang ◽  
Baojun Wang ◽  
Maohong Fan ◽  
Debao Li ◽  
Riguang Zhang
Keyword(s):  
Single Atom ◽  
Ethane Dehydrogenation ◽  
Alloy Catalysts ◽  
Single Atom Alloy

scholarly journals Enhanced Stability of Pt-Cu Single-Atom Alloy Catalysts: In Situ Characterization of the Pt/Cu(111) Surface in an Ambient Pressure of CO

2018 ◽  
Vol 122 (8) ◽  
pp. 4488-4495 ◽  
Author(s):  
Juan Pablo Simonovis ◽  
Adrian Hunt ◽  
Robert M. Palomino ◽  
Sanjaya D. Senanayake ◽  
Iradwikanari Waluyo
Keyword(s):  
Ambient Pressure ◽  
Single Atom ◽  
In Situ Characterization ◽  
Alloy Catalysts ◽  
Enhanced Stability ◽  
Single Atom Alloy

scholarly journals First-principles design of a single-atom–alloy propane dehydrogenation catalyst

Science ◽  
2021 ◽  
Vol 372 (6549) ◽  
pp. 1444-1447
Author(s):  
Ryan T. Hannagan ◽  
Georgios Giannakakis ◽  
Romain Réocreux ◽  
Julia Schumann ◽  
Jordan Finzel ◽  
...  
Keyword(s):  
Surface Science ◽  
First Principles ◽  
Heterogeneous Catalysts ◽  
A Priori ◽  
Propane Dehydrogenation ◽  
Single Atom ◽  
Low Carbon ◽  
Activation Barriers ◽  
Highly Active ◽  
Single Atom Alloy

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 feasible to perform unambiguous theoretical modeling and precise surface science experiments. Herein we report the theory-led discovery of a rhodium-copper (RhCu) single-atom–alloy catalyst for propane dehydrogenation to propene. Although Rh is not generally considered for alkane dehydrogenation, first-principles calculations revealed that Rh atoms disperse in Cu and exhibit low carbon-hydrogen bond activation barriers. Surface science experiments confirmed these predictions, and together these results informed the design of a highly active, selective, and coke-resistant RhCu nanoparticle catalyst that enables low-temperature nonoxidative propane dehydrogenation.

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