Revisiting the Hydroxylation Phenomenon of SiO2: a Study Through “Hard-Hard” and “soft–soft” Interactions

Gomes Orisson P.,Rheinheimer João P. C.,Dias Leonardo F. G.,Batagin-Neto Augusto,Lisboa-Filho Paulo N.

Journal of Molecular Modeling（2022）

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关键词
Molecular modeling,DFT,SiO2,Hydroxylation,Chemical reactivity
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