Matches in SemOpenAlex for { <https://semopenalex.org/work/W2277760118> ?p ?o ?g. }
- W2277760118 endingPage "27362" @default.
- W2277760118 startingPage "27354" @default.
- W2277760118 abstract "Understanding the microscopic origin of the acid–base behavior of mineral surfaces in contact with water is still a challenging task, for both the experimental and the theoretical communities. Even for a relatively simple material, such as silica, the origin of the bimodal acidity behavior is still a debated topic. In this contribution we calculate the acidity of single sites on the humid silica surface represented by a model for the hydroxylated amorphous surface. Using a thermodynamic integration approach based on ab initio molecular dynamics, we identify two different acidity values. In particular, some convex geminals and some type of vicinals are very acidic (pKa = 2.9 and 2.1, respectively) thanks to a special stabilization of their deprotonated forms. This recalls the behavior of the out-of-plane silanols on the crystalline (0001) α-quartz surface, although the acidity here is even stronger. On the contrary, the concave geminals and the isolated groups present a quite high pKa (8.9 and 10.3, respec..." @default.
- W2277760118 created "2016-06-24" @default.
- W2277760118 creator A5036398547 @default.
- W2277760118 creator A5054933679 @default.
- W2277760118 creator A5072167818 @default.
- W2277760118 creator A5074925359 @default.
- W2277760118 creator A5087866734 @default.
- W2277760118 date "2015-11-24" @default.
- W2277760118 modified "2023-09-30" @default.
- W2277760118 title "Bimodal Acidity at the Amorphous Silica/Water Interface" @default.
- W2277760118 cites W1582799533 @default.
- W2277760118 cites W1966190846 @default.
- W2277760118 cites W1972615337 @default.
- W2277760118 cites W1972940814 @default.
- W2277760118 cites W1973994069 @default.
- W2277760118 cites W1977452033 @default.
- W2277760118 cites W1979425085 @default.
- W2277760118 cites W1982952953 @default.
- W2277760118 cites W1989060947 @default.
- W2277760118 cites W1993092212 @default.
- W2277760118 cites W2001443424 @default.
- W2277760118 cites W2010697548 @default.
- W2277760118 cites W2018652566 @default.
- W2277760118 cites W2024575419 @default.
- W2277760118 cites W2033233696 @default.
- W2277760118 cites W2040336385 @default.
- W2277760118 cites W2040527150 @default.
- W2277760118 cites W2042132829 @default.
- W2277760118 cites W2042451323 @default.
- W2277760118 cites W2051943858 @default.
- W2277760118 cites W2053346466 @default.
- W2277760118 cites W2053524059 @default.
- W2277760118 cites W2055168595 @default.
- W2277760118 cites W2061063513 @default.
- W2277760118 cites W2065612180 @default.
- W2277760118 cites W2072726018 @default.
- W2277760118 cites W2073550251 @default.
- W2277760118 cites W2076744620 @default.
- W2277760118 cites W2093091904 @default.
- W2277760118 cites W2110342800 @default.
- W2277760118 cites W2132480710 @default.
- W2277760118 cites W2314666754 @default.
- W2277760118 cites W2318115560 @default.
- W2277760118 cites W2318376810 @default.
- W2277760118 cites W2324176725 @default.
- W2277760118 cites W2511943864 @default.
- W2277760118 cites W3104062667 @default.
- W2277760118 doi "https://doi.org/10.1021/acs.jpcc.5b02854" @default.
- W2277760118 hasPublicationYear "2015" @default.
- W2277760118 type Work @default.
- W2277760118 sameAs 2277760118 @default.
- W2277760118 citedByCount "83" @default.
- W2277760118 countsByYear W22777601182016 @default.
- W2277760118 countsByYear W22777601182017 @default.
- W2277760118 countsByYear W22777601182018 @default.
- W2277760118 countsByYear W22777601182019 @default.
- W2277760118 countsByYear W22777601182020 @default.
- W2277760118 countsByYear W22777601182021 @default.
- W2277760118 countsByYear W22777601182022 @default.
- W2277760118 countsByYear W22777601182023 @default.
- W2277760118 crossrefType "journal-article" @default.
- W2277760118 hasAuthorship W2277760118A5036398547 @default.
- W2277760118 hasAuthorship W2277760118A5054933679 @default.
- W2277760118 hasAuthorship W2277760118A5072167818 @default.
- W2277760118 hasAuthorship W2277760118A5074925359 @default.
- W2277760118 hasAuthorship W2277760118A5087866734 @default.
- W2277760118 hasConcept C113843644 @default.
- W2277760118 hasConcept C127413603 @default.
- W2277760118 hasConcept C150394285 @default.
- W2277760118 hasConcept C178790620 @default.
- W2277760118 hasConcept C179104552 @default.
- W2277760118 hasConcept C185592680 @default.
- W2277760118 hasConcept C192562407 @default.
- W2277760118 hasConcept C2993056060 @default.
- W2277760118 hasConcept C42360764 @default.
- W2277760118 hasConcept C55352822 @default.
- W2277760118 hasConcept C56052488 @default.
- W2277760118 hasConcept C8010536 @default.
- W2277760118 hasConceptScore W2277760118C113843644 @default.
- W2277760118 hasConceptScore W2277760118C127413603 @default.
- W2277760118 hasConceptScore W2277760118C150394285 @default.
- W2277760118 hasConceptScore W2277760118C178790620 @default.
- W2277760118 hasConceptScore W2277760118C179104552 @default.
- W2277760118 hasConceptScore W2277760118C185592680 @default.
- W2277760118 hasConceptScore W2277760118C192562407 @default.
- W2277760118 hasConceptScore W2277760118C2993056060 @default.
- W2277760118 hasConceptScore W2277760118C42360764 @default.
- W2277760118 hasConceptScore W2277760118C55352822 @default.
- W2277760118 hasConceptScore W2277760118C56052488 @default.
- W2277760118 hasConceptScore W2277760118C8010536 @default.
- W2277760118 hasIssue "49" @default.
- W2277760118 hasLocation W22777601181 @default.
- W2277760118 hasLocation W22777601182 @default.
- W2277760118 hasLocation W22777601183 @default.
- W2277760118 hasOpenAccess W2277760118 @default.
- W2277760118 hasPrimaryLocation W22777601181 @default.
- W2277760118 hasRelatedWork W2004571536 @default.
- W2277760118 hasRelatedWork W2069558949 @default.