FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3114656972> ?p ?o ?g. }

• W3114656972 endingPage "409" @default.
• W3114656972 startingPage "396" @default.
• W3114656972 abstract "Predicting the state of Cu under a broad range of reaction conditions (pressure and temperature with various adsorbates: CO2, CO, H2O, H*, and O*) is an important property to understand CO2 hydrogenation catalysts. Here, unsupported copper (Cu) nanoparticles (NPs) were modeled in vacuum and under conditions relevant for CO2 hydrogenation conditions from first principles using density functional theory calculations; such models allow precise prediction of particle shapes and surface coverage of the relevant facets of Cu NPs over a large range of conditions relevant to CO2 hydrogenation. This model predicts that the Cu surfaces are fully reduced (in line with experimental results) and free of adsorbed oxygen (O*), H2O*, and CO2* under typical reaction conditions. Furthermore, the Cu(111) facet is at least partially covered with hydrogen (H*) and the Cu(110) facet is partially covered with adsorbed CO* at high reverse-water–gas-shift (RWGS) conversions, while the Cu(100) and Cu(211) facet remain adsorbate-free. Overall, the particle shape of Cu NPs under CO2 hydrogenation conditions is dominated by the (111) facet with a small area of the (100) facet being present (among all the facets considered). The final equilibrium particle shape is set during the initialization of the CO2 hydrogenation reaction and does not change even when the WGS equilibrium is reached." @default.
• W3114656972 created "2021-01-05" @default.
• W3114656972 creator A5019537622 @default.
• W3114656972 creator A5027432625 @default.
• W3114656972 creator A5074934153 @default.
• W3114656972 date "2020-12-29" @default.
• W3114656972 modified "2023-10-03" @default.
• W3114656972 title "Shape and Surface Morphology of Copper Nanoparticles under CO₂ Hydrogenation Conditions from First Principles" @default.
• W3114656972 cites W1965179886 @default.
• W3114656972 cites W1970127494 @default.
• W3114656972 cites W1971371178 @default.
• W3114656972 cites W1972309083 @default.
• W3114656972 cites W1979544533 @default.
• W3114656972 cites W1981368803 @default.
• W3114656972 cites W1990898648 @default.
• W3114656972 cites W2002848715 @default.
• W3114656972 cites W2007395042 @default.
• W3114656972 cites W2009643682 @default.
• W3114656972 cites W2011377242 @default.
• W3114656972 cites W2013215895 @default.
• W3114656972 cites W2014739930 @default.
• W3114656972 cites W2016136557 @default.
• W3114656972 cites W2017483659 @default.
• W3114656972 cites W2022298832 @default.
• W3114656972 cites W2024297957 @default.
• W3114656972 cites W2026358978 @default.
• W3114656972 cites W2027641870 @default.
• W3114656972 cites W2046085359 @default.
• W3114656972 cites W2051526683 @default.
• W3114656972 cites W2051796629 @default.
• W3114656972 cites W2058616764 @default.
• W3114656972 cites W2063198976 @default.
• W3114656972 cites W2066077838 @default.
• W3114656972 cites W2069970015 @default.
• W3114656972 cites W2071478010 @default.
• W3114656972 cites W2073580180 @default.
• W3114656972 cites W2075228459 @default.
• W3114656972 cites W2079105963 @default.
• W3114656972 cites W2083222334 @default.
• W3114656972 cites W2086239824 @default.
• W3114656972 cites W2089524679 @default.
• W3114656972 cites W2143844135 @default.
• W3114656972 cites W2147630065 @default.
• W3114656972 cites W2235057933 @default.
• W3114656972 cites W2333598814 @default.
• W3114656972 cites W2480562614 @default.
• W3114656972 cites W2518696367 @default.
• W3114656972 cites W2579891120 @default.
• W3114656972 cites W2600566292 @default.
• W3114656972 cites W2725648806 @default.
• W3114656972 cites W2767522836 @default.
• W3114656972 cites W2790089236 @default.
• W3114656972 cites W2884737359 @default.
• W3114656972 cites W2898011573 @default.
• W3114656972 cites W2910451201 @default.
• W3114656972 cites W2944484808 @default.
• W3114656972 cites W2946950936 @default.
• W3114656972 cites W2963672218 @default.
• W3114656972 cites W2991119255 @default.
• W3114656972 cites W2993351555 @default.
• W3114656972 cites W3007452568 @default.
• W3114656972 cites W3024049792 @default.
• W3114656972 cites W33757514 @default.
• W3114656972 cites W58431796 @default.
• W3114656972 cites W98220670 @default.
• W3114656972 doi "https://doi.org/10.1021/acs.jpcc.0c08261" @default.
• W3114656972 hasPublicationYear "2020" @default.
• W3114656972 type Work @default.
• W3114656972 sameAs 3114656972 @default.
• W3114656972 citedByCount "14" @default.
• W3114656972 countsByYear W31146569722021 @default.
• W3114656972 countsByYear W31146569722022 @default.
• W3114656972 countsByYear W31146569722023 @default.
• W3114656972 crossrefType "journal-article" @default.
• W3114656972 hasAuthorship W3114656972A5019537622 @default.
• W3114656972 hasAuthorship W3114656972A5027432625 @default.
• W3114656972 hasAuthorship W3114656972A5074934153 @default.
• W3114656972 hasConcept C111368507 @default.
• W3114656972 hasConcept C127313418 @default.
• W3114656972 hasConcept C127413603 @default.
• W3114656972 hasConcept C147597530 @default.
• W3114656972 hasConcept C147789679 @default.
• W3114656972 hasConcept C150394285 @default.
• W3114656972 hasConcept C152365726 @default.
• W3114656972 hasConcept C155672457 @default.
• W3114656972 hasConcept C15744967 @default.
• W3114656972 hasConcept C159467904 @default.
• W3114656972 hasConcept C161790260 @default.
• W3114656972 hasConcept C171250308 @default.
• W3114656972 hasConcept C178790620 @default.
• W3114656972 hasConcept C185592680 @default.
• W3114656972 hasConcept C187288502 @default.
• W3114656972 hasConcept C191897082 @default.
• W3114656972 hasConcept C192562407 @default.
• W3114656972 hasConcept C2778517922 @default.
• W3114656972 hasConcept C2865642 @default.
• W3114656972 hasConcept C42360764 @default.
• W3114656972 hasConcept C43122875 @default.

• next