scholarly journals Efficient and selective carbon–carbon coupling on coke-resistant PdAu single-atom alloys

2019 ◽  
Vol 55 (100) ◽  
pp. 15085-15088 ◽  
Author(s):  
Romain Réocreux ◽  
Matthew Uhlman ◽  
Theodore Thuening ◽  
Paul Kress ◽  
Ryan Hannagan ◽  
...  
Keyword(s):  
Model Catalysts ◽  
Single Atom ◽  
Type C ◽  
Single Atom Alloy ◽  
Single Atom Alloys

We demonstrate that PdAu single-atom alloy model catalysts offer a heterogeneous route to selective Würtz-type C–C coupling.

scholarly journals High-Throughput Screening Single-Atom Alloy for Electroreduction of Dinitrogen to Ammonia

2021 ◽  
Author(s):  
Guokui Zheng ◽  
Ziqi Tian ◽  
Xingwang Zhang ◽  
Liang Chen ◽  
Xu Qian ◽  
...  
Keyword(s):  
High Throughput Screening ◽  
Density Functional ◽  
Ammonia Synthesis ◽  
Density Functional Theory Calculations ◽  
Reduction Reaction ◽  
Single Atom ◽  
Functional Theory ◽  
Metal Doped ◽  
Single Atom Alloy ◽  
Single Atom Alloys

<p></p><p>Exploring electrocatalyst with high activity, selectivity and stability is essential for development of applicable electrocatalytic ammonia synthesis technology. By performing density functional theory calculations, we systematically investigated a series of transition-metal doped Au-based single atom alloys (SAAs) as promising electrocatalysts for nitrogen reduction reaction (NRR). For Au-based electrocatalyst, the first hydrogenation step (*N<sub>2</sub>→*NNH) normally determines the limiting potential of the overall reaction process. Compared with pristine Au(111) surface, introducing single atom can significantly enhance the binding strength of N<sub>2</sub>, leading to decreased energy barrier of the key step, i.e., ΔG(*N<sub>2</sub>→*NNH). According to simulation results, three descriptors were proposed to describe ΔG(*N<sub>2</sub>→*NNH), including ΔG(*NNH), <i>d</i>-band center, and . Eight doped elements (Ti, V, Nb, Ru, Ta, Os, W, and Mo) were initially screened out with limiting potential ranging from -0.75V to -0.30 V. Particularly, Mo- and W-doped systems possess the best activity with limiting potentials of -0.30 V, respectively. Then the intrinsic relationship between structure and the potential performance was further analyzed by using machine-learning. The selectivity, feasibility, stability of these candidates were also evaluated, confirming that SAA containing Mo, Ru ,Ta, and W could be outstanding NRR electrocatalysts. This work not only broadens the understating of SAA application in electrocatalysis, but also devotes to the discovery of novel NRR electrocatalysts.</p><br><p></p>

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

2020 ◽  
Author(s):  
Abigale Monasterial ◽  
Calla Hinderks ◽  
Songkun Viriyavaree ◽  
Matthew Montemore
Keyword(s):  
Fermi Energy ◽  
Hydrogen Adsorption ◽  
Single Atom ◽  
Free Standing ◽  
Reactive Metal ◽  
Electronic Density ◽  
Band Center ◽  
Adsorption Energies ◽  
Single Atom Alloy ◽  
Single Atom Alloys

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 hybridization and splitting of narrow peaks in the electronic density of states of many of these surfaces, making them analogous to free-standing nanoclusters. When a single-atom alloy has a peak just below the Fermi energy, the corresponding two-dopant cluster often has weaker adsorption than the single-atom alloy due to splitting of this peak across the Fermi energy. Further, single-atom alloys have qualitatively different behavior than larger ensembles. Specifically, the adsorption energy is a U-shaped function of 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.

Stepped M@Pt(211) (M = Co, Fe, Mo) single-atom alloys promote deoxygenation of lignin-derived phenolics: mechanism, kinetics and descriptor

2021 ◽  
Author(s):  
Ranran Liu ◽  
Wei An
Keyword(s):  
Catalytic Reaction ◽  
Active Sites ◽  
Single Atom ◽  
Single Atom Alloy ◽  
Single Atom Alloys

The low-coordinated active sites are always intriguing for their unique functionality of promoting specific catalytic reaction. Herein, we employed stepped M@Pt(211) (M = Co, Fe, Mo) single-atom alloy (SAA) to...

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.

scholarly journals High-Throughput Screening Single-Atom Alloy for Electroreduction of Dinitrogen to Ammonia

2021 ◽  
Author(s):  
Guokui Zheng ◽  
Ziqi Tian ◽  
Xingwang Zhang ◽  
Liang Chen ◽  
Xu Qian ◽  
...  
Keyword(s):  
High Throughput Screening ◽  
Density Functional ◽  
Ammonia Synthesis ◽  
Density Functional Theory Calculations ◽  
Reduction Reaction ◽  
Single Atom ◽  
Functional Theory ◽  
Metal Doped ◽  
Single Atom Alloy ◽  
Single Atom Alloys

<p></p><p>Exploring electrocatalyst with high activity, selectivity and stability is essential for development of applicable electrocatalytic ammonia synthesis technology. By performing density functional theory calculations, we systematically investigated a series of transition-metal doped Au-based single atom alloys (SAAs) as promising electrocatalysts for nitrogen reduction reaction (NRR). For Au-based electrocatalyst, the first hydrogenation step (*N<sub>2</sub>→*NNH) normally determines the limiting potential of the overall reaction process. Compared with pristine Au(111) surface, introducing single atom can significantly enhance the binding strength of N<sub>2</sub>, leading to decreased energy barrier of the key step, i.e., ΔG(*N<sub>2</sub>→*NNH). According to simulation results, three descriptors were proposed to describe ΔG(*N<sub>2</sub>→*NNH), including ΔG(*NNH), <i>d</i>-band center, and . Eight doped elements (Ti, V, Nb, Ru, Ta, Os, W, and Mo) were initially screened out with limiting potential ranging from -0.75V to -0.30 V. Particularly, Mo- and W-doped systems possess the best activity with limiting potentials of -0.30 V, respectively. Then the intrinsic relationship between structure and the potential performance was further analyzed by using machine-learning. The selectivity, feasibility, stability of these candidates were also evaluated, confirming that SAA containing Mo, Ru ,Ta, and W could be outstanding NRR electrocatalysts. This work not only broadens the understating of SAA application in electrocatalysis, but also devotes to the discovery of novel NRR electrocatalysts.</p><br><p></p>

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

2020 ◽  
Author(s):  
Abigale Monasterial ◽  
Calla Hinderks ◽  
Songkun Viriyavaree ◽  
Matthew Montemore
Keyword(s):  
Fermi Energy ◽  
Hydrogen Adsorption ◽  
Single Atom ◽  
Free Standing ◽  
Reactive Metal ◽  
Electronic Density ◽  
Band Center ◽  
Adsorption Energies ◽  
Single Atom Alloy ◽  
Single Atom Alloys

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 hybridization and splitting of narrow peaks in the electronic density of states of many of these surfaces, making them analogous to free-standing nanoclusters. When a single-atom alloy has a peak just below the Fermi energy, the corresponding two-dopant cluster often has weaker adsorption than the single-atom alloy due to splitting of this peak across the Fermi energy. Further, single-atom alloys have qualitatively different behavior than larger ensembles. Specifically, the adsorption energy is a U-shaped function of 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.

Selective Hydrogenation of Acrolein on a Pd/Ag(111) Single-Atom Alloy Surface

2020 ◽  
Vol 124 (44) ◽  
pp. 24271-24278
Author(s):  
Mark Muir ◽  
David L. Molina ◽  
Arephin Islam ◽  
Mohammed K. Abdel-Rahman ◽  
Michael Trenary
Keyword(s):  
Selective Hydrogenation ◽  
Single Atom ◽  
Alloy Surface ◽  
Single Atom Alloy

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

2019 ◽  
Vol 21 (40) ◽  
pp. 22598-22610 ◽  
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.

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

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
Sign in / Sign up

Export Citation Format

Share Document