FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2913540250> ?p ?o ?g. }

• W2913540250 endingPage "116989" @default.
• W2913540250 startingPage "116989" @default.
• W2913540250 abstract "Fe surfaces have a wide range of applications due to the ability of Fe to be present in a number of different oxidation states, which can be further influenced by the presence of dopants that change the energetic and electronic surface properties. Thus, having an understanding of the elementary reduction processes of clean Fe oxide surfaces, and how dopants affect the energetics and electronics of such processes, is crucial to the science-guided design and optimization of said surfaces. In this work, we use density functional theory (DFT) to investigate the partial reduction of α-Fe2O3(0001) in the absence and presence of Pd and Pt dopants. In order to account for the strong on-site Coulombic interactions present in transition metal oxides, we used both the DFT + U method and 2006 Heyd-Scuseria-Ernzerhof functional and compare the results obtained from the different methods. We find that oxygen vacancies created in the clean α-Fe2O3(0001) surface prefer to diffuse into a subsurface layer, with the charge left behind from the first surface oxygen vacancy distributing between all of the near surface Fe atoms. The addition of Pd or Pt to the α-Fe2O3(0001) surface significantly decreases the energy required to create the first surface oxygen vacancy, suggesting the dopants intrinsically promote the reduction of α-Fe2O3(0001). Additionally, the presence of the dopants caused the charge left behind by the creation of the first surface oxygen vacancy to be localized on the dopant itself as well as the highest Fe atom. Overall, this work provides insight into the elementary energetic and electronic properties of the fully oxidized and partially reduced α-Fe2O3(0001) surface in the absence and presence of Pd and Pt dopants, which has potential implications for the design and optimization of doped Fe oxide surfaces." @default.
• W2913540250 created "2019-02-21" @default.
• W2913540250 creator A5066102428 @default.
• W2913540250 creator A5074645932 @default.
• W2913540250 creator A5085072209 @default.
• W2913540250 date "2019-07-01" @default.
• W2913540250 modified "2023-09-27" @default.
• W2913540250 title "The partial reduction of clean and doped α-Fe2O3(0001) from first principles" @default.
• W2913540250 cites W1968196816 @default.
• W2913540250 cites W1974614672 @default.
• W2913540250 cites W1976555219 @default.
• W2913540250 cites W1977809637 @default.
• W2913540250 cites W1978548299 @default.
• W2913540250 cites W1979544533 @default.
• W2913540250 cites W1979719326 @default.
• W2913540250 cites W1981368803 @default.
• W2913540250 cites W1986262452 @default.
• W2913540250 cites W1986527664 @default.
• W2913540250 cites W1986731219 @default.
• W2913540250 cites W1986937257 @default.
• W2913540250 cites W1991280683 @default.
• W2913540250 cites W1991521804 @default.
• W2913540250 cites W1994880295 @default.
• W2913540250 cites W2007302950 @default.
• W2913540250 cites W2010117390 @default.
• W2913540250 cites W2010324656 @default.
• W2913540250 cites W2024956000 @default.
• W2913540250 cites W2034224917 @default.
• W2913540250 cites W2035223939 @default.
• W2913540250 cites W2036113194 @default.
• W2913540250 cites W2038533471 @default.
• W2913540250 cites W2043756370 @default.
• W2913540250 cites W2044377089 @default.
• W2913540250 cites W2049079467 @default.
• W2913540250 cites W2050780685 @default.
• W2913540250 cites W2055641102 @default.
• W2913540250 cites W2056480403 @default.
• W2913540250 cites W2057856556 @default.
• W2913540250 cites W2060569453 @default.
• W2913540250 cites W2063443897 @default.
• W2913540250 cites W2068182120 @default.
• W2913540250 cites W2069313223 @default.
• W2913540250 cites W2076843280 @default.
• W2913540250 cites W2079105963 @default.
• W2913540250 cites W2079206144 @default.
• W2913540250 cites W2082148420 @default.
• W2913540250 cites W2083197600 @default.
• W2913540250 cites W2083222334 @default.
• W2913540250 cites W2088266790 @default.
• W2913540250 cites W2090543682 @default.
• W2913540250 cites W2101883899 @default.
• W2913540250 cites W2104282629 @default.
• W2913540250 cites W2134716155 @default.
• W2913540250 cites W2143717100 @default.
• W2913540250 cites W2314623560 @default.
• W2913540250 cites W2317281223 @default.
• W2913540250 cites W2318882985 @default.
• W2913540250 cites W2318948449 @default.
• W2913540250 cites W2322451794 @default.
• W2913540250 cites W2330420711 @default.
• W2913540250 cites W2333048302 @default.
• W2913540250 cites W2372739304 @default.
• W2913540250 cites W2495999341 @default.
• W2913540250 cites W2593953524 @default.
• W2913540250 cites W2607314052 @default.
• W2913540250 cites W2753447707 @default.
• W2913540250 cites W2793353452 @default.
• W2913540250 cites W2910748080 @default.
• W2913540250 cites W2951869075 @default.
• W2913540250 cites W2963657244 @default.
• W2913540250 cites W3104757682 @default.
• W2913540250 cites W4214868806 @default.
• W2913540250 cites W4242463172 @default.
• W2913540250 doi "https://doi.org/10.1016/j.apcata.2019.02.019" @default.
• W2913540250 hasPublicationYear "2019" @default.
• W2913540250 type Work @default.
• W2913540250 sameAs 2913540250 @default.
• W2913540250 citedByCount "6" @default.
• W2913540250 countsByYear W29135402502019 @default.
• W2913540250 countsByYear W29135402502021 @default.
• W2913540250 countsByYear W29135402502022 @default.
• W2913540250 countsByYear W29135402502023 @default.
• W2913540250 crossrefType "journal-article" @default.
• W2913540250 hasAuthorship W2913540250A5066102428 @default.
• W2913540250 hasAuthorship W2913540250A5074645932 @default.
• W2913540250 hasAuthorship W2913540250A5085072209 @default.
• W2913540250 hasBestOaLocation W29135402501 @default.
• W2913540250 hasConcept C114221277 @default.
• W2913540250 hasConcept C147597530 @default.
• W2913540250 hasConcept C149635348 @default.
• W2913540250 hasConcept C152365726 @default.
• W2913540250 hasConcept C159467904 @default.
• W2913540250 hasConcept C171250308 @default.
• W2913540250 hasConcept C178790620 @default.
• W2913540250 hasConcept C185592680 @default.
• W2913540250 hasConcept C191897082 @default.
• W2913540250 hasConcept C191952053 @default.
• W2913540250 hasConcept C192562407 @default.

• next