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首页> 外文期刊>Applied Surface Science >DFT-D study of single water adsorption on low-index surfaces of calcium silicate phases in cement
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DFT-D study of single water adsorption on low-index surfaces of calcium silicate phases in cement

机译：水泥中钙硅酸钙阶段低折射率表面的单次水吸附的DFT-D研究

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The hydration of calcium silicate phases dominates the application of cement clinkers and has important practical implications. The reaction mechanisms between water and calcium silicate phases are complex and remain poorly understood at the atomic level. Herein, the single water adsorption on all low-index surfaces of beta-C2S and M3-C3S was investigated using DFT-D calculations. The surface energy was calculated and the influence of surface cleavage discussed. Both dissociative and molecular adsorptions were investigated. Molecular adsorption was energetically favoured on beta-C2S surfaces while dissociative adsorption was energetically favoured on M3-C3S surfaces. A Wulff construction was used to describe the equilibrium morphology with and without an adsorbed water molecule for the beta-C2S phase. Water adsorption promoted the solid dissolution by weakening the bond among surface atoms. Electron transfer was observed mainly from the surface atoms to water atoms during the adsorption. These findings provide a novel insight into the adsorption of a water molecule on different calcium silicate surfaces using the same level of theory, which includes a representation of van der Waals forces, therefore, laying the foundation for better understanding the hydration mechanism.
机译：硅酸钙阶段的水合占据了水泥熟料的应用，具有重要的实际意义。水和硅酸钙相之间的反应机制是复杂的，并且在原子水平上仍然明显差。这里，使用DFT-D计算研究了所有低折射率表面和β-C2S和M3-C3S的所有水吸附。计算表面能，并讨论了表面切割的影响。研究了分离和分子吸附。分子吸附在β-C2S表面上有利地青睐，同时对M3-C3S表面的解离吸附有利。用于描述β-C2S相的吸附水分子的武力结构来描述与吸附水分子的平衡形态。水吸附通过削弱表面原子之间的粘合来促进固体溶解。在吸附过程中主要从表面原子观察到电子转移到水原子。这些发现提供了使用相同级别的理论水平的不同钙硅酸盐表面上的水分子吸附的新颖洞察力，包括van der WaaS力的代表，因此铺设了基础，以便更好地理解水化机制。

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