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在CaSiO₂CO₃表面的H₂CO₃分子吸附的第一原则建模,用于CO₂的封存和利用

Xing Liu¹, Bin Cheng², Jifan Hu²

¹Jinan Engineering Polytechnic, Jinan 250200, China.

Physical chemistry chemical physics : PCCP

|August 16, 2024

概括

密度函数理论 (DFT) 显示,碳酸 (H2CO3) 在CaSiO3表面上的吸附促进了二氧化碳的封存. 水性碳化比气体固体路径更快,H2CO3显示稳定的吸附和转化为碳酸盐或碳酸盐物种.

科学领域:

材料科学材料科学材料科学
计算化学计算化学
环境科学环境科学

背景情况:

酸 (CaSiO3) 是水泥中的关键材料,在地质碳封存中发挥作用.
了解碳物种与CaSiO3的表面相互作用对于优化碳捕获和储存技术至关重要.

研究的目的:

用DFT.001研究碳酸 (H2CO3),碳酸盐 (HCO3-) 和碳酸盐 (CO32-) 在CaSiO3(001) 表面上的吸附机制.
通过对CaSiO3.3的碳化反应阐明影响二氧化碳封存效率的因素.

主要方法:

用密度函数理论 (DFT) 的计算来建模吸附能量和表面相互作用.
模拟集中在CaSiO3(001) 表面上,考虑了CaO和SiO终结面.

主要成果:

在CaSiO3 (001) 表面上,H2CO3的吸附是能量稳定和自发的,促进了二氧化碳的封存.
与直接气体固体碳化相比,水性碳化路径的反应速率明显更高.
在CaO终端表面上,H2CO3可以转化为HCO3或CO32,而在SiO终端表面上,只有HCO3形成.

结论:

该研究强调H2CO3是由于其表面相互作用而有利于二氧化碳封存的物种.
这些发现表明,在环境条件的影响下,可能会发生H2CO3,HCO3和CO32-的顺序吸附.
DFT计算为CaSiO3表面的碳化机制提供了宝贵的见解,为碳捕集策略提供了信息.

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