Matches in SemOpenAlex for { <https://semopenalex.org/work/W2912179072> ?p ?o ?g. }
- W2912179072 endingPage "46" @default.
- W2912179072 startingPage "39" @default.
- W2912179072 abstract "Abstract Nowadays, developing highly efficient, stable and low cost catalysts is generally considered to be the key to solve the drastically increasing of carbon monoxide (CO) emission. In this paper, Cu13-mNim (m = 0, 1, 13) bimetallic clusters have been proposed as new cluster catalysts, and their electronic, chemical properties and CO catalytic oxidation reaction are systematically calculated by DFT theoretical simulation. When an O2 molecule is adsorbed on the active-site of Cu13-mNim cluster, O2 molecule decomposing reaction occurs firstly, rather than coadsorption of O2 and CO molecule, which is modified the traditional Langmuir - Hinshelwood (LH) mechanism. By analyzing the reaction energy barrier of each step on Cu13-mNim clusters, the rate - determining step is determined as the oxidation reaction between a dissociated oxygen atom and carbon monoxide, which is hindered by a significant activation barrier. In addition, microkinetics simulations predict that Cu12Ni cluster is extremely efficient in catalyzing CO oxidation. Our findings present a rational way for designing heterogeneous catalysts with abundant reactive sites." @default.
- W2912179072 created "2019-02-21" @default.
- W2912179072 creator A5011836927 @default.
- W2912179072 creator A5013643254 @default.
- W2912179072 creator A5032843934 @default.
- W2912179072 creator A5060946821 @default.
- W2912179072 date "2019-06-01" @default.
- W2912179072 modified "2023-09-26" @default.
- W2912179072 title "Enhanced catalytic CO oxidation by Cu13-mNim (m = 0, 1, 13) clusters at ambient temperatures with more active sites and distinct mechanistic pathways" @default.
- W2912179072 cites W1563334226 @default.
- W2912179072 cites W1586095952 @default.
- W2912179072 cites W1920285291 @default.
- W2912179072 cites W1970127494 @default.
- W2912179072 cites W1971472898 @default.
- W2912179072 cites W1972725254 @default.
- W2912179072 cites W1980642665 @default.
- W2912179072 cites W1981368803 @default.
- W2912179072 cites W1981684416 @default.
- W2912179072 cites W1987857865 @default.
- W2912179072 cites W1988051159 @default.
- W2912179072 cites W1989389325 @default.
- W2912179072 cites W1989498408 @default.
- W2912179072 cites W1991630775 @default.
- W2912179072 cites W1992688541 @default.
- W2912179072 cites W2002091475 @default.
- W2912179072 cites W2004514125 @default.
- W2912179072 cites W2014411536 @default.
- W2912179072 cites W2019801150 @default.
- W2912179072 cites W2022956627 @default.
- W2912179072 cites W2031430816 @default.
- W2912179072 cites W2033632749 @default.
- W2912179072 cites W2036981754 @default.
- W2912179072 cites W2043220567 @default.
- W2912179072 cites W2046813132 @default.
- W2912179072 cites W2057614937 @default.
- W2912179072 cites W2061186949 @default.
- W2912179072 cites W2069970015 @default.
- W2912179072 cites W2070498549 @default.
- W2912179072 cites W2073936730 @default.
- W2912179072 cites W2077497579 @default.
- W2912179072 cites W2079912420 @default.
- W2912179072 cites W2083007209 @default.
- W2912179072 cites W2084375601 @default.
- W2912179072 cites W2093786005 @default.
- W2912179072 cites W2113596303 @default.
- W2912179072 cites W2122427541 @default.
- W2912179072 cites W2125623716 @default.
- W2912179072 cites W2127735407 @default.
- W2912179072 cites W2141828580 @default.
- W2912179072 cites W2166244948 @default.
- W2912179072 cites W2166785814 @default.
- W2912179072 cites W2264537959 @default.
- W2912179072 cites W2289744516 @default.
- W2912179072 cites W2315527677 @default.
- W2912179072 cites W2320002371 @default.
- W2912179072 cites W2330546782 @default.
- W2912179072 cites W2331130560 @default.
- W2912179072 cites W2331972283 @default.
- W2912179072 cites W2558858534 @default.
- W2912179072 cites W2574743877 @default.
- W2912179072 cites W2587565875 @default.
- W2912179072 cites W2589030159 @default.
- W2912179072 cites W2612124822 @default.
- W2912179072 cites W2761300311 @default.
- W2912179072 cites W2769002827 @default.
- W2912179072 cites W2793756589 @default.
- W2912179072 doi "https://doi.org/10.1016/j.apsusc.2019.01.247" @default.
- W2912179072 hasPublicationYear "2019" @default.
- W2912179072 type Work @default.
- W2912179072 sameAs 2912179072 @default.
- W2912179072 citedByCount "14" @default.
- W2912179072 countsByYear W29121790722019 @default.
- W2912179072 countsByYear W29121790722020 @default.
- W2912179072 countsByYear W29121790722021 @default.
- W2912179072 countsByYear W29121790722022 @default.
- W2912179072 countsByYear W29121790722023 @default.
- W2912179072 crossrefType "journal-article" @default.
- W2912179072 hasAuthorship W2912179072A5011836927 @default.
- W2912179072 hasAuthorship W2912179072A5013643254 @default.
- W2912179072 hasAuthorship W2912179072A5032843934 @default.
- W2912179072 hasAuthorship W2912179072A5060946821 @default.
- W2912179072 hasConcept C159467904 @default.
- W2912179072 hasConcept C161790260 @default.
- W2912179072 hasConcept C178790620 @default.
- W2912179072 hasConcept C185592680 @default.
- W2912179072 hasConceptScore W2912179072C159467904 @default.
- W2912179072 hasConceptScore W2912179072C161790260 @default.
- W2912179072 hasConceptScore W2912179072C178790620 @default.
- W2912179072 hasConceptScore W2912179072C185592680 @default.
- W2912179072 hasFunder F4320321001 @default.
- W2912179072 hasFunder F4320324173 @default.
- W2912179072 hasLocation W29121790721 @default.
- W2912179072 hasOpenAccess W2912179072 @default.
- W2912179072 hasPrimaryLocation W29121790721 @default.
- W2912179072 hasRelatedWork W1531601525 @default.
- W2912179072 hasRelatedWork W1990781990 @default.
- W2912179072 hasRelatedWork W2314643286 @default.
- W2912179072 hasRelatedWork W2606768298 @default.