Adsorption Behaviors of Different Water Structures on the Fluorapatite (001) Surface: A DFT Study
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چکیده
منابع مشابه
DFT Study of Water Adsorption and Decomposition on a Ga-Rich GaP(001)(2×4) Surface
We investigate the adsorption and decomposition states of a water molecule on a Ga-rich GaP(001)(2×4) surface using the PBE flavor of density functional theory (DFT). We selected the GaP(001)(2×4) mixed dimer surface reconstruction model to represent the Ga-rich GaP(001)(2×4) surface. Because our focus is on reactions between a single water molecule and the surface, the surface water coverage i...
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ژورنال
عنوان ژورنال: Frontiers in Materials
سال: 2020
ISSN: 2296-8016
DOI: 10.3389/fmats.2020.00047