Adsorption Behaviors of Different Water Structures on the Fluorapatite (001) Surface: A DFT Study

Adsorption Behaviors of Different Water Structures on the Fluorapatite (001) Surface: A DFT Study

To investigate the effect of hydration behavior on the fluorapatite structure, single H2O molecule and three-layer water cluster adsorptions on the fluorapatite (001) surface were performed by means of density functional theory. The results show that a single H2O molecule can form stable chemisorpti...

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Bibliographic Details
Main Authors: Weiyong Cui, Xueli Song, Jianhua Chen, Ye Chen, Yuqiong Li, Cuihua Zhao
Format: Article
Language:English
Published: Frontiers Media S.A. 2020-03-01
Series:Frontiers in Materials
Subjects:
fluorapatite
hydration behavior
density-functional theory
water cluster
transitional interfacial layer
Online Access:https://www.frontiersin.org/article/10.3389/fmats.2020.00047/full

Internet

https://www.frontiersin.org/article/10.3389/fmats.2020.00047/full

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