scholarly journals NiCu single atom alloys catalyze the C H bond activation in the selective non- oxidative ethanol dehydrogenation reaction

2018 ◽  
Vol 226 ◽  
pp. 534-543 ◽  
Author(s):  
Junjun Shan ◽  
Jilei Liu ◽  
Mengwei Li ◽  
Sylvia Lustig ◽  
Sungsik Lee ◽  
...  
Keyword(s):  
Bond Activation ◽  
Single Atom ◽  
Ethanol Dehydrogenation ◽  
Dehydrogenation Reaction ◽  
Single Atom Alloys

Machine Learning Enabled Screening of Single Atom Alloys: Predicting Reactivity Trend for Ethanol Dehydrogenation

ChemCatChem ◽  
2021 ◽  
Author(s):  
Amrish Kumar ◽  
Jayendran Iyer ◽  
Fatima Jalid ◽  
Manojkumar Ramteke ◽  
Tuhin S. Khan ◽  
...  
Keyword(s):  
Machine Learning ◽  
Single Atom ◽  
Ethanol Dehydrogenation ◽  
Single Atom Alloys

Theoretical research on a coke-resistant catalyst for the partial oxidation of methane: Pt/Cu single-atom alloys

2020 ◽  
Vol 44 (10) ◽  
pp. 3922-3929 ◽  
Author(s):  
Yuanyuan Meng ◽  
Chuanmin Ding ◽  
Yuyuan Xue ◽  
Xiaofeng Gao ◽  
Kan Zhang ◽  
...  
Keyword(s):  
Energy Barrier ◽  
Bond Activation ◽  
Carbon Deposition ◽  
High Energy ◽  
Theoretical Research ◽  
Single Atom ◽  
Oxidation Of Methane ◽  
High Energy Barrier ◽  
Weak Adsorption ◽  
Single Atom Alloys

Cu can prevent carbon deposition on a surface due to weak adsorption, but it exhibits a high energy barrier to C–H bond activation, which means that it is not practical.

scholarly journals Tracing the reactivity of single atom alloys for ethanol dehydrogenation using ab initio simulations

2022 ◽  
Author(s):  
Jayendran Iyer ◽  
Fatima Jalid ◽  
Tuhin Suvra Khan ◽  
Mohammad Ali Haider
Keyword(s):  
Kinetic Model ◽  
Ab Initio ◽  
Oxidative Dehydrogenation ◽  
Single Atom ◽  
Ethanol Dehydrogenation ◽  
Ab Initio Simulations ◽  
Single Atom Alloys

An ab initio micro-kinetic model (MKM) is constructed to understand the reactivity trend of single atom alloys (SAAs) of Cu and Au for non-oxidative dehydrogenation (NODH) of ethanol to produce...

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

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

2018 ◽  
Vol 149 (22) ◽  
pp. 224701 ◽  
Author(s):  
Nick Gerrits ◽  
Davide Migliorini ◽  
Geert-Jan Kroes
Keyword(s):  
Single Atom ◽  
Single Atom Alloys

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):  
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>

scholarly journals Carbon Monoxide Mediated Hydrogen Release from PtCu Single-Atom Alloys: The Punctured Molecular Cork Effect

2019 ◽  
Vol 123 (16) ◽  
pp. 10419-10428 ◽  
Author(s):  
Matthew T. Darby ◽  
Felicia R. Lucci ◽  
Matthew D. Marcinkowski ◽  
Andrew J. Therrien ◽  
Angelos Michaelides ◽  
...  
Keyword(s):  
Carbon Monoxide ◽  
Hydrogen Release ◽  
Single Atom ◽  
Single Atom Alloys

Extendable Machine Learning Model for the Stability of Single Atom Alloys

2020 ◽  
Vol 63 (7-8) ◽  
pp. 728-741 ◽  
Author(s):  
Karun K. Rao ◽  
Quan K. Do ◽  
Khoa Pham ◽  
Debtanu Maiti ◽  
Lars C. Grabow
Keyword(s):  
Machine Learning ◽  
Learning Model ◽  
Single Atom ◽  
Machine Learning Model ◽  
The Stability ◽  
Single Atom Alloys
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