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• W2956136265 endingPage "17352" @default.
• W2956136265 startingPage "17343" @default.
• W2956136265 abstract "Amorphous silica is an intrinsic challenging system to study. In the last decades, some particular chemical properties have been discovered and described, but their description and understanding at the molecular level are experimentally difficult. Therefore, theoretical quantum chemical methods and descriptors, combined with experimental input, are a very appropriate set up to tackle this topic. In this study, the acidity of silanol groups of amorphous silica in hydrated conditions is investigated. Special attention has been drawn to the chemical shift, but also Bader charges, and vibrational frequencies with their intensities. The known bimodal acidity behavior was recovered and rationalized. The findings support that the chemistry of the silica surface is not determined by a single site or a family of sites but by a broad distribution of very different geometries of silanol groups in a H-bond network that can eventually show very acidic and at the same time very basic properties." @default.
• W2956136265 created "2019-07-12" @default.
• W2956136265 creator A5036398547 @default.
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• W2956136265 creator A5087866734 @default.
• W2956136265 date "2019-06-25" @default.
• W2956136265 modified "2023-10-14" @default.
• W2956136265 title "Understanding the Acidic Properties of the Amorphous Hydroxylated Silica Surface" @default.
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• W2956136265 doi "https://doi.org/10.1021/acs.jpcc.9b04137" @default.
• W2956136265 hasPublicationYear "2019" @default.
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