Understanding cement hydration of cemented paste backfill: DFT study of water adsorption on tricalcium silicate (111) surface

Chongchong Qi; Lang Liu; Jianyong He; Qiusong Chen; Li Juan Yu; Pengfei Liu

doi:10.3390/min9040202

Understanding cement hydration of cemented paste backfill: DFT study of water adsorption on tricalcium silicate (111) surface

Chongchong Qi, Lang Liu^*, Jianyong He, Qiusong Chen, Li Juan Yu, Pengfei Liu

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

49 Citations (Scopus)

Abstract

Understanding cement hydration is of crucial importance for the application of cementitious materials, including cemented paste backfill. In this work, the adsorption of a single water molecule on an M ₃ -C ₃ S (111) surface is investigated using density functional theory (DFT) calculations. The adsorption energies for 14 starting geometries are calculated and the electronic properties of the reaction are analysed. Two adsorption mechanisms, molecular adsorption and dissociative adsorption, are observed and six adsorption configurations are found. The results indicate that spontaneous dissociative adsorption is energetically favored over molecular adsorption. Electrons are transferred from the surface to the water molecule during adsorption. The density of states (DOS) reveals the bonding mechanisms between water and the surface. This study provides an insight into the adsorption mechanism at an atomic level, and can significantly promote the understanding of cement hydration within such systems.

Original language	English
Article number	202
Journal	Minerals
Volume	9
Issue number	4
DOIs	https://doi.org/10.3390/min9040202
Publication status	Published - Apr 2019

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title = "Understanding cement hydration of cemented paste backfill: DFT study of water adsorption on tricalcium silicate (111) surface",

abstract = " Understanding cement hydration is of crucial importance for the application of cementitious materials, including cemented paste backfill. In this work, the adsorption of a single water molecule on an M 3 -C 3 S (111) surface is investigated using density functional theory (DFT) calculations. The adsorption energies for 14 starting geometries are calculated and the electronic properties of the reaction are analysed. Two adsorption mechanisms, molecular adsorption and dissociative adsorption, are observed and six adsorption configurations are found. The results indicate that spontaneous dissociative adsorption is energetically favored over molecular adsorption. Electrons are transferred from the surface to the water molecule during adsorption. The density of states (DOS) reveals the bonding mechanisms between water and the surface. This study provides an insight into the adsorption mechanism at an atomic level, and can significantly promote the understanding of cement hydration within such systems.",

keywords = "Cement hydration, Density functional theory, Surface adsorption, Tricalcium silicate, Water",

author = "Chongchong Qi and Lang Liu and Jianyong He and Qiusong Chen and Yu, {Li Juan} and Pengfei Liu",

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year = "2019",

month = apr,

doi = "10.3390/min9040202",

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volume = "9",

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TY - JOUR

T1 - Understanding cement hydration of cemented paste backfill

T2 - DFT study of water adsorption on tricalcium silicate (111) surface

AU - Qi, Chongchong

AU - Liu, Lang

AU - He, Jianyong

AU - Chen, Qiusong

AU - Yu, Li Juan

AU - Liu, Pengfei

PY - 2019/4

Y1 - 2019/4

N2 - Understanding cement hydration is of crucial importance for the application of cementitious materials, including cemented paste backfill. In this work, the adsorption of a single water molecule on an M 3 -C 3 S (111) surface is investigated using density functional theory (DFT) calculations. The adsorption energies for 14 starting geometries are calculated and the electronic properties of the reaction are analysed. Two adsorption mechanisms, molecular adsorption and dissociative adsorption, are observed and six adsorption configurations are found. The results indicate that spontaneous dissociative adsorption is energetically favored over molecular adsorption. Electrons are transferred from the surface to the water molecule during adsorption. The density of states (DOS) reveals the bonding mechanisms between water and the surface. This study provides an insight into the adsorption mechanism at an atomic level, and can significantly promote the understanding of cement hydration within such systems.

AB - Understanding cement hydration is of crucial importance for the application of cementitious materials, including cemented paste backfill. In this work, the adsorption of a single water molecule on an M 3 -C 3 S (111) surface is investigated using density functional theory (DFT) calculations. The adsorption energies for 14 starting geometries are calculated and the electronic properties of the reaction are analysed. Two adsorption mechanisms, molecular adsorption and dissociative adsorption, are observed and six adsorption configurations are found. The results indicate that spontaneous dissociative adsorption is energetically favored over molecular adsorption. Electrons are transferred from the surface to the water molecule during adsorption. The density of states (DOS) reveals the bonding mechanisms between water and the surface. This study provides an insight into the adsorption mechanism at an atomic level, and can significantly promote the understanding of cement hydration within such systems.

KW - Cement hydration

KW - Density functional theory

KW - Surface adsorption

KW - Tricalcium silicate

KW - Water

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U2 - 10.3390/min9040202

DO - 10.3390/min9040202

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SN - 2075-163X

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JO - Minerals

JF - Minerals

IS - 4

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ER -

Understanding cement hydration of cemented paste backfill: DFT study of water adsorption on tricalcium silicate (111) surface

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