Role of Mg Impurity in the Water Adsorption over Low-Index Surfaces of Calcium Silicates: A DFT-D Study

Role of Mg Impurity in the Water Adsorption over Low-Index Surfaces of Calcium Silicates: A DFT-D Study

Calcium silicates are the most predominant phases in ordinary Portland cement, inside which magnesium is one of the momentous impurities. In this work, using the first-principles density functional theory (DFT), the impurity formation energy (<i>E</i><sub>for</sub>) of Mg sub...

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Bibliographic Details
Main Authors: Chongchong Qi, Qiusong Chen, Andy Fourie
Format: Article
Language:English
Published: MDPI AG 2020-07-01
Series:Minerals
Subjects:
calcium silicates
first-principles DFT
Mg doping
water adsorption
structural and electronic properties
Online Access:https://www.mdpi.com/2075-163X/10/8/665

Internet

https://www.mdpi.com/2075-163X/10/8/665

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