Electronic Structure of Single-Atom Alloys and Its Impact on The Catalytic Activities

The catalytic activity and selectivity can be improved for nitrogen fixation by using hollow sites and vacancy defects in 2D materials, while a new machine learning descriptor accelerates screening of efficient electrocatalysts.

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Oxygen defects-stabilized heterogeneous single atom catalysts: preparation, property and catalytic application

Journal of Materials Chemistry A ◽

10.1039/d0ta10541d ◽

2021 ◽

Author(s):

Lei Zhang ◽

Xiu-Fei Zhao ◽

Zhengqiu Yuan ◽

Ming Wu ◽

Hu Zhou

Keyword(s):

Electronic Structure ◽

Single Atom ◽

Metal Species ◽

Coordination Environment ◽

Chemical Catalysis ◽

Catalytic Application ◽

Oxygen Defects ◽

Catalysts Preparation

Single atom catalysts (SACs) show outstanding activity and selectivity in chemical catalysis owing to its unique electronic structure and unsaturated coordination environment, in which every dispersed metal species on support...

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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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Modulating electronic structure of metal-organic frameworks by introducing atomically dispersed Ru for efficient hydrogen evolution

Nature Communications ◽

10.1038/s41467-021-21595-5 ◽

2021 ◽

Vol 12 (1) ◽

Cited By ~ 1

Author(s):

Yamei Sun ◽

Ziqian Xue ◽

Qinglin Liu ◽

Yaling Jia ◽

Yinle Li ◽

...

Keyword(s):

Electronic Structure ◽

Hydrogen Evolution ◽

Hydrogen Evolution Reaction ◽

Density Functional ◽

Metal Organic Frameworks ◽

Catalyst Design ◽

Single Atom ◽

Hydrogen Energy ◽

Structure Of Metal ◽

Metal Organic

AbstractDeveloping high-performance electrocatalysts toward hydrogen evolution reaction is important for clean and sustainable hydrogen energy, yet still challenging. Herein, we report a single-atom strategy to construct excellent metal-organic frameworks (MOFs) hydrogen evolution reaction electrocatalyst (NiRu0.13-BDC) by introducing atomically dispersed Ru. Significantly, the obtained NiRu0.13-BDC exhibits outstanding hydrogen evolution activity in all pH, especially with a low overpotential of 36 mV at a current density of 10 mA cm−2 in 1 M phosphate buffered saline solution, which is comparable to commercial Pt/C. X-ray absorption fine structures and the density functional theory calculations reveal that introducing Ru single-atom can modulate electronic structure of metal center in the MOF, leading to the optimization of binding strength for H2O and H*, and the enhancement of HER performance. This work establishes single-atom strategy as an efficient approach to modulate electronic structure of MOFs for catalyst design.

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Methane Activation on Single-Atom Ir-doped Metal Nanoparticles from First-principles

Physical Chemistry Chemical Physics ◽

10.1039/d1cp02022f ◽

2021 ◽

Author(s):

Yugang Ren ◽

Xiaojing Liu ◽

Zhaojun Zhang ◽

Xiangjian Shen

Keyword(s):

Electronic Structure ◽

Heterogeneous Catalysis ◽

Metal Nanoparticles ◽

First Principles ◽

Methane Activation ◽

Single Atom ◽

Surface Electronic Structure

The breaking of the C-H bond of CH4 is of great importance and one of the most efficient strategies in heterogeneous catalysis is to alter surface electronic structure by doping...

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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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In situ TEM visualization of single atom catalysis in solid-state Na-O2 nanobatteries

Journal of Materials Chemistry A ◽

10.1039/d1ta08080f ◽

2021 ◽

Author(s):

Haiming Sun ◽

Qiunan Liu ◽

Zhiying Gao ◽

Lin Geng ◽

Yanshuai Li ◽

...

Keyword(s):

Solid State ◽

Catalytic Mechanism ◽

Single Atom ◽

In Situ Tem ◽

Discharge Process ◽

Catalytic Activities ◽

Charge Discharge

Single-atom catalysts (SACs) exhibit high catalytic activities in many systems including metal-air batteries. However, the fundamental catalytic mechanism of SACs during charge/discharge process are still unclear. Herein, we report a...

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