scholarly journals Single-atom alloy catalysts designed by first-principles calculations and artificial intelligence

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Zhong-Kang Han ◽  
Debalaya Sarker ◽  
Runhai Ouyang ◽  
Aliaksei Mazheika ◽  
Yi Gao ◽  
...  
Keyword(s):  
Data Analytics ◽  
Density Functional ◽  
Simultaneous Optimization ◽  
Single Atom ◽  
Subgroup Discovery ◽  
First Principles Calculations ◽  
Reliable Prediction ◽  
Novel Approach ◽  
Alloy Catalysts ◽  
Single Atom Alloy

AbstractSingle-atom-alloy catalysts (SAACs) have recently become a frontier in catalysis research. Simultaneous optimization of reactants’ facile dissociation and a balanced strength of intermediates’ binding make them highly efficient catalysts for several industrially important reactions. However, discovery of new SAACs is hindered by lack of fast yet reliable prediction of catalytic properties of the large number of candidates. We address this problem by applying a compressed-sensing data-analytics approach parameterized with density-functional inputs. Besides consistently predicting efficiency of the experimentally studied SAACs, we identify more than 200 yet unreported promising candidates. Some of these candidates are more stable and efficient than the reported ones. We have also introduced a novel approach to a qualitative analysis of complex symbolic regression models based on the data-mining method subgroup discovery. Our study demonstrates the importance of data analytics for avoiding bias in catalysis design, and provides a recipe for finding best SAACs for various applications.

Surface restructuring of Cu-based single-atom alloy catalysts under reaction conditions: the essential role of adsorbates

2017 ◽  
Vol 19 (27) ◽  
pp. 18010-18017 ◽  
Author(s):  
Kunran Yang ◽  
Bo Yang
Keyword(s):  
Density Functional ◽  
Essential Role ◽  
Single Atom ◽  
Surface Restructuring ◽  
Reaction Conditions ◽  
Functional Theory ◽  
Alloy Catalysts ◽  
Single Atom Alloy ◽  
Catalytic Performances

The stabilities and catalytic performances of single-atom alloy (SAA) structures under the reaction conditions of acetylene hydrogenation are thoroughly examined utilizing density functional theory (DFT) calculations.

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.

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>

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
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