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ABSTRACT:
SUBMITTER: Futera Z
PROVIDER: S-EPMC8397349 | biostudies-literature | 2021 Jul
REPOSITORIES: biostudies-literature
Futera Zdenek Z English Niall J NJ
The journal of physical chemistry letters 20210716 29
The dynamical properties of physically and chemically adsorbed water molecules at pristine hematite-(001) surfaces have been studied by means of nonequilibrium <i>ab initio</i> molecular dynamics (NE-AIMD) in the <i>NVT</i> ensemble at room temperature, in the presence of externally applied, uniform static electric fields of increasing intensity. The dissociation of water molecules to form chemically adsorbed species was scrutinized, in addition to charge redistribution and Grotthus proton hoppi ...[more]