Machine Learning Enabled Screening of Single Atom Alloys: Predicting Reactivity Trend for Ethanol Dehydrogenation
Sign Up to like & getrecommendations! Published in 2021 at "ChemCatChem"
DOI: 10.1002/cctc.202101481
Abstract: A machine learning (ML) approach implementing the gradient boosting regressor (GBR) algorithm is applied to predict the binding energies of oxygen (EO) and carbon (EC) atoms on single atom alloys (SAAs) of Cu, Ag and… read more here.
Keywords: learning enabled; dehydrogenation; atom alloys; machine learning ... See more keywords
Machine-Learning-Assisted Catalytic Performance Predictions of Single-Atom Alloys for Acetylene Semihydrogenation.
Sign Up to like & getrecommendations! Published in 2022 at "ACS applied materials & interfaces"
DOI: 10.1021/acsami.2c02317
Abstract: Selective semihydrogenation of acetylene for the production of polymer-grade ethylene is a significant chemical industrial process. Facile activization of acetylene and weak adsorption of ethylene are critical requirements for high-performance catalysis. Single-atom alloys (SAAs) have… read more here.
Keywords: acetylene semihydrogenation; atom alloys; single atom; learning assisted ... See more keywords
Selective Formic Acid Dehydrogenation on Pt-Cu Single-Atom Alloys
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DOI: 10.1021/acscatal.6b02772
Abstract: Formic acid is a potential hydrogen storage molecule which dehydrogenates to form CO2 and H2 on metal surfaces. However, it can also decompose via a competing dehydration reaction that forms CO and H2O, reducing the… read more here.
Keywords: atom alloys; dehydrogenation; formic acid; single atom ... See more keywords
A Systematic Theoretical Study on Electronic Interaction in Cu-based Single-Atom Alloys
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.2c05536
Abstract: A meticulous understanding of the electronic structure of catalysts may provide new insight into catalytic performances. Here, we present a d–d interaction model to systematically study the electronic interaction in Cu-based single-atom alloys. We refine… read more here.
Keywords: interaction; electronic interaction; atom alloys; atom ... See more keywords
Tuning reactivity in trimetallic dual-atom alloys: molecular-like electronic states and ensemble effects
Sign Up to like & getrecommendations! Published in 2022 at "Chemical Science"
DOI: 10.1039/d2sc03650a
Abstract: Single-atom alloys (SAAs) have drawn significant attention in recent years due to their excellent catalytic properties. Controlling the geometry and electronic structure of this type of localized catalytic active site is of fundamental and technological… read more here.
Keywords: atom alloys; electronic states; atom; dual atom ... See more keywords
Support stabilized PtCu single-atom alloys for propane dehydrogenation
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DOI: 10.1039/d2sc03723h
Abstract: PtCu single-atom alloys (SAAs) open an extensive prospect for heterogeneous catalysis. However, as the host of SAAs, Cu suffers from severe sintering at elevated temperature, resulting in poor stability of catalysts. This paper describes the… read more here.
Keywords: atom alloys; single atom; ptcu single; support ... See more keywords