FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3136233045> ?p ?o ?g. }

• W3136233045 endingPage "149589" @default.
• W3136233045 startingPage "149589" @default.
• W3136233045 abstract "A detailed investigation regarding modifications that occur in surface properties of zirconium oxide, through the generation of oxygen vacancies and through the doping process with calcium, was carried out within the ab-initio (periodic) density functional theory framework. Vacancy formation energies, geometric parameters, vibrational frequencies, and electronic properties are presented for both pure and doped surfaces. It was demonstrated that oxygen vacancies may alter substantially the surface properties of zirconia. The theoretical calculations show that the energy needed to remove a surface oxygen atom, creating a vacancy, is high, but the presence of calcium greatly facilitates this process. The surface adsorption and activation properties were examined through the interaction between the (−1 1 1) face (pure and doped) and the chemically stable CO2 molecule. It was shown that this surface is capable of activating CO2. The adsorption process results in different geometries (CO2−δ and CO3−δ species), which present different interaction strengths depending on the presence of a vacancy and the alignment between the molecule with the electrons localized in the vacancy site. A thermodynamic analysis revealed that the presence of calcium provides an overall energetically more stable environment and therefore the doping process increases the surface capacity of adsorbing CO2." @default.
• W3136233045 created "2021-03-29" @default.
• W3136233045 creator A5064707776 @default.
• W3136233045 creator A5090186068 @default.
• W3136233045 date "2021-07-01" @default.
• W3136233045 modified "2023-10-11" @default.
• W3136233045 title "Oxygen vacancy formation and their role in the CO2 activation on Ca doped ZrO2 surface: An ab-initio DFT study" @default.
• W3136233045 cites W1550186202 @default.
• W3136233045 cites W1555936403 @default.
• W3136233045 cites W1940496428 @default.
• W3136233045 cites W1966156734 @default.
• W3136233045 cites W1972057146 @default.
• W3136233045 cites W1978755051 @default.
• W3136233045 cites W1980386332 @default.
• W3136233045 cites W1981368803 @default.
• W3136233045 cites W1987091189 @default.
• W3136233045 cites W2002813040 @default.
• W3136233045 cites W2005659604 @default.
• W3136233045 cites W2007040030 @default.
• W3136233045 cites W2011873780 @default.
• W3136233045 cites W2013076977 @default.
• W3136233045 cites W2013411751 @default.
• W3136233045 cites W2020830441 @default.
• W3136233045 cites W2029137261 @default.
• W3136233045 cites W2036113194 @default.
• W3136233045 cites W2038583777 @default.
• W3136233045 cites W2040298173 @default.
• W3136233045 cites W2044591029 @default.
• W3136233045 cites W2049940202 @default.
• W3136233045 cites W2053014304 @default.
• W3136233045 cites W2055100433 @default.
• W3136233045 cites W2064201514 @default.
• W3136233045 cites W2066455016 @default.
• W3136233045 cites W2069480496 @default.
• W3136233045 cites W2079387342 @default.
• W3136233045 cites W2086477425 @default.
• W3136233045 cites W2089290475 @default.
• W3136233045 cites W2091135029 @default.
• W3136233045 cites W2093914988 @default.
• W3136233045 cites W2095024313 @default.
• W3136233045 cites W2101054121 @default.
• W3136233045 cites W2105889970 @default.
• W3136233045 cites W2120145199 @default.
• W3136233045 cites W2131885787 @default.
• W3136233045 cites W2149241459 @default.
• W3136233045 cites W2154304209 @default.
• W3136233045 cites W2162171635 @default.
• W3136233045 cites W222470887 @default.
• W3136233045 cites W2275358493 @default.
• W3136233045 cites W2283923096 @default.
• W3136233045 cites W2293535406 @default.
• W3136233045 cites W2312996258 @default.
• W3136233045 cites W2313712892 @default.
• W3136233045 cites W2317183013 @default.
• W3136233045 cites W2321826431 @default.
• W3136233045 cites W2333641413 @default.
• W3136233045 cites W2344516641 @default.
• W3136233045 cites W2463100500 @default.
• W3136233045 cites W2507679160 @default.
• W3136233045 cites W2509016426 @default.
• W3136233045 cites W2511516971 @default.
• W3136233045 cites W2519773227 @default.
• W3136233045 cites W2550228471 @default.
• W3136233045 cites W2730506228 @default.
• W3136233045 cites W2767299032 @default.
• W3136233045 cites W2790636298 @default.
• W3136233045 cites W2898084211 @default.
• W3136233045 cites W2964295116 @default.
• W3136233045 cites W3000230048 @default.
• W3136233045 cites W3117103110 @default.
• W3136233045 cites W4237801415 @default.
• W3136233045 cites W650301910 @default.
• W3136233045 doi "https://doi.org/10.1016/j.apsusc.2021.149589" @default.
• W3136233045 hasPublicationYear "2021" @default.
• W3136233045 type Work @default.
• W3136233045 sameAs 3136233045 @default.
• W3136233045 citedByCount "17" @default.
• W3136233045 countsByYear W31362330452022 @default.
• W3136233045 countsByYear W31362330452023 @default.
• W3136233045 crossrefType "journal-article" @default.
• W3136233045 hasAuthorship W3136233045A5064707776 @default.
• W3136233045 hasAuthorship W3136233045A5090186068 @default.
• W3136233045 hasConcept C114221277 @default.
• W3136233045 hasConcept C123609680 @default.
• W3136233045 hasConcept C134132462 @default.
• W3136233045 hasConcept C147597530 @default.
• W3136233045 hasConcept C147789679 @default.
• W3136233045 hasConcept C149635348 @default.
• W3136233045 hasConcept C150394285 @default.
• W3136233045 hasConcept C152365726 @default.
• W3136233045 hasConcept C159467904 @default.
• W3136233045 hasConcept C159985019 @default.
• W3136233045 hasConcept C178790620 @default.
• W3136233045 hasConcept C183971685 @default.
• W3136233045 hasConcept C185592680 @default.
• W3136233045 hasConcept C192562407 @default.
• W3136233045 hasConcept C2781442258 @default.
• W3136233045 hasConcept C32909587 @default.

• next