Formation mechanism of the (2 × 1) reconstruction of calcite (104).

IF 3.8 2区综合性期刊 Q1 MULTIDISCIPLINARY SCIENCES

Scientific Reports Pub Date : 2025-04-08 DOI:10.1038/s41598-025-95955-2

Haojun Zhou, Yingquan Chen, Mingyue Ding, Xiaoliang Zhong

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Abstract

Calcite has recently attracted extensive research interest in fields ranging from geoscience to carbon dioxide removal. Although much effort has been made to study the (2 × 1) reconstruction of the most stable (104) surface, the origin of this reconstruction remains unclear. Here, we carefully investigated the atomic and electronic structures of calcite (104) via density functional theory methods with van der Waals corrections. The results unambiguously show that the driving force for this reconstruction is the intrinsic demands of surface atoms to increase the coordination numbers. Upon reconstruction, calcite (104) forms four additional Ca‒O bonds per (2 × 1) unit cell. In addition, the phonon spectra indicate that both the unreconstructed and reconstructed surfaces are dynamically stable. Finally, by applying the climbing image nudged elastic band method, an energy barrier is predicted during the reconstruction. This work provides a full picture of the formation of calcite (104)-(2 × 1) reconstruction and can greatly advance the understanding of surface science for calcite.

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方解石（2 × 1）重构的形成机理（104）。

方解石最近在从地球科学到二氧化碳去除等领域引起了广泛的研究兴趣。尽管对最稳定（104）表面的（2 × 1）重构进行了大量的研究，但这种重构的起源仍不清楚。在这里，我们通过范德华修正的密度泛函理论方法仔细研究了方解石（104）的原子和电子结构。结果明确地表明，这种重构的驱动力是表面原子增加配位数的内在要求。重构后，方解石（104）在每个（2 × 1）单元胞中形成4个额外的Ca-O键。声子谱分析表明，重构表面和未重构表面都是动态稳定的。最后，应用爬升图像微推弹性带方法，在重建过程中预测能量势垒。这项工作提供了方解石(104)-（2 × 1）重建形成的全貌，可以极大地促进方解石表面科学的认识。

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

Scientific Reports Natural Science Disciplines-

CiteScore

7.50

自引率

4.30%

发文量

19567

审稿时长

3.9 months

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