对多洛米特-石 (104) / ((110) 结晶边界的多洛米特化和溶解机制的新见解:对地质碳捕集过程的一种影响
Guangyou Zhu1, Zhenlun Wei2, Xiaoyong Wu3
1Research Institute of Petroleum Exploration and Development, PetroChina, Beijing 100083, China.
The Science of the total environment
|August 16, 2023
概括
地质碳封存 (GCS) 通过多洛米化增强,但晶体边界溶解,影响长期存储稳定性. 了解原子层次的机制是有效减少二氧化碳的关键.
科学领域:
- 地球和环境科学 地球和环境科学
- 材料科学 材料科学 材料科学
- 化学工程是化学工程的重要组成部分.
背景情况:
- 化石燃料的燃烧导致大气中的二氧化碳增加,需要有效的碳减排策略.
- 在碳酸盐储库中地质碳封存 (GCS) 是一个关键的策略,但它的潜力受到矿产过程的影响.
- 对多洛米化和溶解的原子层次理解对于优化GCS至关重要,但仍然在很大程度上未被探索.
研究的目的:
- 在不同的条件下研究石和多洛米特的GCS潜力.
- 阐明碳酸盐储库中多洛米化和溶解的原子层机制.
- 评估晶体边界对GCS稳定性和孔隙形成的影响.
主要方法:
- 分子动力学模拟 (MDS) 用于建模原子相互作用和结构变化.
- 密度函数理论 (DFT) 计算来分析电子属性和反应路径.
- 分析技术用于观察微和纳米尺度上的溶解形态.
主要成果:
- 溶解开始于石和多洛米特晶体的边缘和角落.
- 多洛米化增强了碳捕获潜力,较高的含量产生更大的容量.
- 晶体边界,特别是 (104) / ((110) 边界,优先溶解,促进孔隙形成,但损害了长期的GCS稳定性.
结论:
- 原子层面的洞察力表明,虽然多洛米化增强了GCS容量,但优先边界溶解对长期存储构成风险.
- 了解这些机制对于设计稳定有效的地质碳捕集策略至关重要.
- 这项研究为碳酸盐储库中的GCS提供了基本的原子层次视角.
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