The influence of defect for H2O adsorption behavior on tricalcium silicate (001) surface: A DFT study

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-07-22 DOI:10.1016/j.comptc.2025.115391

Hongping Zhang , Pengfei Tang , Kun Yang , Laibao Liu , Qingyuan Wang , Huilong Dong

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Abstract

Water/tricalcium silicate (C₃S) interaction is critical in the initial stage of C₃S hydration. Adequate research on water-C₃S interaction at the atomistic scale is still lacking. Here, using the density functional theory, we explore the effects of a series of surface defects of C₃S (001) on water adsorption. The surface defects under investigation include Ca or O vacancy, Mn substituted Si, and Mn substituted Ca. It indicates that the interaction between H₂O and C₃S (001) varies with the different interaction mechanisms (adsorption or dissociation adsorption). Electron transfer between H₂O and C₃S (001) surfaces exists no matter whether the water is dissociated or not, and there are more electrons transferred in dissociated systems. The surface-dissociated O and Ca or doped Mn atoms on C₃S (001) have a significant impact on the acceleration of water dissociation. The findings provide a valuable fundamental understanding of the C₃S hydration at the atomistic scale.

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缺陷对硅酸三钙（001）表面水吸附行为的影响：DFT研究

水/硅酸三钙（C3S）的相互作用在C3S水化的初始阶段至关重要。在原子尺度上对水- c3s相互作用的研究还不够充分。本文利用密度泛函理论，探讨了C3S（001）表面缺陷对吸附水的影响。所研究的表面缺陷包括Ca或O空位、Mn取代Si和Mn取代Ca。这表明H2O与C3S（001）的相互作用随相互作用机制（吸附或解离吸附）的不同而变化。无论水是否解离，H2O与C3S（001）表面之间都存在电子转移，且解离体系中转移的电子更多。C3S（001）表面解离的O和Ca原子或掺杂的Mn原子对水解离的加速有显著影响。这些发现为在原子尺度上理解C3S水化提供了有价值的基础。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.