FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1978458051> ?p ?o ?g. }

• W1978458051 endingPage "175005" @default.
• W1978458051 startingPage "175005" @default.
• W1978458051 abstract "Based on first-principles molecular dynamics simulations at finite temperatures, we systematically study the adsorption and dissociation of water molecules on the γ-U(1 0 0) surface. We predict that water molecules spontaneously dissociate upon approaching the native γ-U(1 0 0) surface. The dissociation results from electronic interactions between surface uranium 6d states and 1b2, 3a1, and 1b1 molecular orbitals of water. With segregated Nb atoms existing on the surface, adsorbing water molecules also dissociate spontaneously because Nb 3d electronic states can also interact with the molecular orbitals similarly. After dissociation, the isolated hydrogen atoms are found to diffuse fast on both the γ-U surface and that with a surface substitutional Nb atom, which is very similar to the 'Hot-Atom' dissociation of oxygen molecules on the Al(1 1 1) surface. From a series of consecutive molecular dynamics simulations, we further reveal that on both the γ-U surface and that with a surface substitutional Nb atom, one surface U atom will be pulled out to form the U–O–U structure after dissociative adsorption of 0.44 ML water molecules. This result indicates that oxide nucleus can form at low coverage of water adsorption on the two surfaces." @default.
• W1978458051 created "2016-06-24" @default.
• W1978458051 creator A5047242059 @default.
• W1978458051 creator A5055151897 @default.
• W1978458051 date "2015-04-02" @default.
• W1978458051 modified "2023-09-27" @default.
• W1978458051 title "First-principles molecular dynamics study of water dissociation on the<b><i>γ</i></b>-U(1 0 0) surface" @default.
• W1978458051 cites W1673158857 @default.
• W1978458051 cites W1963607042 @default.
• W1978458051 cites W1966235543 @default.
• W1978458051 cites W1967439875 @default.
• W1978458051 cites W1974171030 @default.
• W1978458051 cites W1974333117 @default.
• W1978458051 cites W1979544533 @default.
• W1978458051 cites W1981368803 @default.
• W1978458051 cites W1994291588 @default.
• W1978458051 cites W1994597917 @default.
• W1978458051 cites W2000536749 @default.
• W1978458051 cites W2005139898 @default.
• W1978458051 cites W2005774487 @default.
• W1978458051 cites W2008831195 @default.
• W1978458051 cites W2020006615 @default.
• W1978458051 cites W2023798071 @default.
• W1978458051 cites W2025070728 @default.
• W1978458051 cites W2027892894 @default.
• W1978458051 cites W2028635110 @default.
• W1978458051 cites W2033143954 @default.
• W1978458051 cites W2035169330 @default.
• W1978458051 cites W2036113194 @default.
• W1978458051 cites W2036346352 @default.
• W1978458051 cites W2046651781 @default.
• W1978458051 cites W2047601829 @default.
• W1978458051 cites W2049126020 @default.
• W1978458051 cites W2054704030 @default.
• W1978458051 cites W2057767573 @default.
• W1978458051 cites W2073224179 @default.
• W1978458051 cites W2075387907 @default.
• W1978458051 cites W2076059435 @default.
• W1978458051 cites W2076847999 @default.
• W1978458051 cites W2083222334 @default.
• W1978458051 cites W2083251454 @default.
• W1978458051 cites W2085811012 @default.
• W1978458051 cites W2087126020 @default.
• W1978458051 cites W2089274614 @default.
• W1978458051 cites W2119607070 @default.
• W1978458051 cites W2121740773 @default.
• W1978458051 cites W2152812927 @default.
• W1978458051 cites W2323957812 @default.
• W1978458051 cites W2963308598 @default.
• W1978458051 doi "https://doi.org/10.1088/0953-8984/27/17/175005" @default.
• W1978458051 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25835568" @default.
• W1978458051 hasPublicationYear "2015" @default.
• W1978458051 type Work @default.
• W1978458051 sameAs 1978458051 @default.
• W1978458051 citedByCount "7" @default.
• W1978458051 countsByYear W19784580512016 @default.
• W1978458051 countsByYear W19784580512018 @default.
• W1978458051 countsByYear W19784580512021 @default.
• W1978458051 countsByYear W19784580512023 @default.
• W1978458051 crossrefType "journal-article" @default.
• W1978458051 hasAuthorship W1978458051A5047242059 @default.
• W1978458051 hasAuthorship W1978458051A5055151897 @default.
• W1978458051 hasConcept C102931765 @default.
• W1978458051 hasConcept C121332964 @default.
• W1978458051 hasConcept C139358910 @default.
• W1978458051 hasConcept C147597530 @default.
• W1978458051 hasConcept C147789679 @default.
• W1978458051 hasConcept C149635348 @default.
• W1978458051 hasConcept C150394285 @default.
• W1978458051 hasConcept C159467904 @default.
• W1978458051 hasConcept C178790620 @default.
• W1978458051 hasConcept C184779094 @default.
• W1978458051 hasConcept C185592680 @default.
• W1978458051 hasConcept C2776640939 @default.
• W1978458051 hasConcept C2780263894 @default.
• W1978458051 hasConcept C32909587 @default.
• W1978458051 hasConcept C41008148 @default.
• W1978458051 hasConcept C52266145 @default.
• W1978458051 hasConcept C58312451 @default.
• W1978458051 hasConcept C59593255 @default.
• W1978458051 hasConcept C8010536 @default.
• W1978458051 hasConceptScore W1978458051C102931765 @default.
• W1978458051 hasConceptScore W1978458051C121332964 @default.
• W1978458051 hasConceptScore W1978458051C139358910 @default.
• W1978458051 hasConceptScore W1978458051C147597530 @default.
• W1978458051 hasConceptScore W1978458051C147789679 @default.
• W1978458051 hasConceptScore W1978458051C149635348 @default.
• W1978458051 hasConceptScore W1978458051C150394285 @default.
• W1978458051 hasConceptScore W1978458051C159467904 @default.
• W1978458051 hasConceptScore W1978458051C178790620 @default.
• W1978458051 hasConceptScore W1978458051C184779094 @default.
• W1978458051 hasConceptScore W1978458051C185592680 @default.
• W1978458051 hasConceptScore W1978458051C2776640939 @default.
• W1978458051 hasConceptScore W1978458051C2780263894 @default.
• W1978458051 hasConceptScore W1978458051C32909587 @default.
• W1978458051 hasConceptScore W1978458051C41008148 @default.
• W1978458051 hasConceptScore W1978458051C52266145 @default.
• W1978458051 hasConceptScore W1978458051C58312451 @default.

• next