PORATALTuning the Product Selectivity of Single-Atom Alloys by Active Site Modification

The active-site structure, reaction mechanism, and product selectivity of the industrially important selective hydrogenation of 1,3-butadiene are investigated using first principles for an emerging single-atom Pd catalyst anchored on graphene.

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Active site engineering of atomically dispersed transition metal-heteroatom-carbon catalysts for oxygen reduction

Chemical Communications ◽

10.1039/d1cc03076k ◽

2021 ◽

Author(s):

Jiawei Zhu ◽

Shichun Mu

Keyword(s):

Transition Metal ◽

Oxygen Reduction ◽

Active Site ◽

Catalytic Reactions ◽

Single Atom ◽

Carbon Catalysts

Owing to the advantage of atomic utilization, the single-atom catalyst has attracted much attention and been employed in multifarious catalytic reactions. Their definite site configuration is favorable for exploring the...

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Catalytic activity of palladium-doped silver dilute nanoalloys for formate oxidation from a theoretical perspective

Physical Chemistry Chemical Physics ◽

10.1039/c9cp04530a ◽

2019 ◽

Vol 21 (40) ◽

pp. 22598-22610 ◽

Cited By ~ 20

Author(s):

Nan Zhang ◽

Fuyi Chen ◽

Longfei Guo

Keyword(s):

Catalytic Activity ◽

Oxidation Reaction ◽

Theoretical Perspective ◽

Single Atom ◽

High Catalytic Activity ◽

Formate Oxidation ◽

First Time ◽

Single Atom Alloys

We demonstrate for the first time that the Pd1Ag single-atom alloys exhibit a high catalytic activity for formate oxidation reaction.

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PdCu single atom alloys supported on alumina for the selective hydrogenation of furfural

Applied Catalysis B Environmental ◽

10.1016/j.apcatb.2021.120652 ◽

2021 ◽

pp. 120652

Author(s):

Mohammed J. Islam ◽

Marta Granollers Mesa ◽

Amin Osatiashtiani ◽

Jinesh C. Manayil ◽

Mark A. Isaacs ◽

...

Keyword(s):

Selective Hydrogenation ◽

Single Atom ◽

Single Atom Alloys

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Iron-Imprinted Single-Atomic Site Catalyst-Based Nanoprobe for Detection of Hydrogen Peroxide in Living Cells

Nano-Micro Letters ◽

10.1007/s40820-021-00661-z ◽

2021 ◽

Vol 13 (1) ◽

Author(s):

Zhaoyuan Lyu ◽

Shichao Ding ◽

Maoyu Wang ◽

Xiaoqing Pan ◽

Zhenxing Feng ◽

...

Keyword(s):

Hydrogen Peroxide ◽

Active Site ◽

Single Atom ◽

Site Structure ◽

Atomic Site ◽

Ion Imprinting ◽

Active Site Structure ◽

In Situ Detection ◽

Colorimetric Biosensing

AbstractFe-based single-atomic site catalysts (SASCs), with the natural metalloproteases-like active site structure, have attracted widespread attention in biocatalysis and biosensing. Precisely, controlling the isolated single-atom Fe-N-C active site structure is crucial to improve the SASCs’ performance. In this work, we use a facile ion-imprinting method (IIM) to synthesize isolated Fe-N-C single-atomic site catalysts (IIM-Fe-SASC). With this method, the ion-imprinting process can precisely control ion at the atomic level and form numerous well-defined single-atomic Fe-N-C sites. The IIM-Fe-SASC shows better peroxidase-like activities than that of non-imprinted references. Due to its excellent properties, IIM-Fe-SASC is an ideal nanoprobe used in the colorimetric biosensing of hydrogen peroxide (H2O2). Using IIM-Fe-SASC as the nanoprobe, in situ detection of H2O2 generated from MDA-MB-231 cells has been successfully demonstrated with satisfactory sensitivity and specificity. This work opens a novel and easy route in designing advanced SASC and provides a sensitive tool for intracellular H2O2 detection.

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Dissociation of CHD3 on Cu(111), Cu(211), and single atom alloys of Cu(111)

The Journal of Chemical Physics ◽

10.1063/1.5053990 ◽

2018 ◽

Vol 149 (22) ◽

pp. 224701 ◽

Cited By ~ 9

Author(s):

Nick Gerrits ◽

Davide Migliorini ◽

Geert-Jan Kroes

Keyword(s):

Single Atom ◽

Single Atom Alloys

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When More Is Less: Nonmonotonic Trends in Adsorption on Clusters in Alloy Surfaces

10.26434/chemrxiv.12497750.v1 ◽

2020 ◽

Author(s):

Abigale Monasterial ◽

Calla Hinderks ◽

Songkun Viriyavaree ◽

Matthew Montemore

Keyword(s):

Hydrogen Adsorption ◽

Electronic States ◽

Single Atom ◽

Surface Site ◽

Ensemble Size ◽

Free Standing ◽

Reactive Metal ◽

Band Center ◽

Adsorption Energies ◽

Single Atom Alloys

<div> <div> <div> <p>Single-atom alloys can be effective catalysts and have been compared to supported single-atom catalysts. To rationally design single-atom alloys and other surfaces with localized ensembles, it is crucial to understand variations in reactivity when varying the dopant and the ensemble size. Here, we examined hydrogen adsorption on surfaces embedded with localized clusters and discovered general trends. Counterintuitively, increasing the amount of a more reactive metal sometimes makes a surface site less reactive. This behavior is due to the localized electronic states in many of these surfaces, making them similar to free-standing nanoclusters. Further, single-atom alloys have qualitatively different behavior than larger ensembles. Specifically, the adsorption energy is U-shaped when plotted against the dopant’s group for single atom alloys. Additionally, adsorption energies on single atom alloys correlate more strongly with the dopant’s p-band center than the d-band center. </p> </div> </div> </div>

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