对于CO2从湿烟气中捕获的CORE-MOF-2019数据库的高通量选:一个多尺度建模策略
Srinivasu Kancharlapalli1,2,3, Randall Q Snurr1
1Department of Chemical and Biological Engineering, Northwestern University, Evanston, Illinois 60208, United States.
ACS applied materials & interfaces
|June 1, 2023
概括
这项研究选了金属有机框架 (MOFs) 来从烟气中捕获二氧化碳 (CO2). 研究人员确定了有前途的MOF,即使在存在水的情况下,也可以选择性地吸附二氧化碳,这对减缓气候变化至关重要.
科学领域:
- 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.
- 环境科学 环境科学
背景情况:
- 稳定大气二氧化碳水平至关重要,因为能源需求不断增长和对化石燃料的依赖.
- 固体吸附剂,特别是金属有机框架 (MOF),显示出对二氧化碳捕获的希望.
- 水的共同吸附是设计用于燃烧后烟气的有效MOF的一个关键挑战.
研究的目的:
- 进行MOF的系统计算高通量选 (HTS) 来从湿烟气中选择性吸附二氧化碳.
- 为了确定在水蒸气和的存在下具有高二氧化碳吸收能力和选择性的MOF.
- 分析孔隙封闭效应,影响MOF中的CO2选择性.
主要方法:
- 采用了结合机器学习,DFT,FF优化和GCMC模拟的多尺度建模策略.
- 选了CoRE-MOF-2019数据库,最初是通过孔径,然后是通过与CO2,N2和H2O的相互作用能量.
- 采用了连续的GCMC模拟 (两组和三组件),在现实的条件下预测二氧化碳容量和选择性.
主要成果:
- 确定了几个MOF,在湿烟气条件下证明了选择性CO2吸附.
- 在水蒸气存在时观察到显著的CO2吸收能力和CO2/N2选择性.
- 分析了孔隙封闭在实现选择性二氧化碳吸附中的作用.
结论:
- 计算HTS有效地发现了从具有挑战性的烟气流中捕获二氧化碳的MOF.
- 已识别的MOF为碳捕获技术提供了潜在的解决方案.
- 了解孔隙封闭对于设计基于MOF的先进CO2吸附剂至关重要.
关键词:
二氧化碳吸附方式MOF MOF MOF MOF MOF MOF MOF MOF MOF MOF MOF MOF MOF MOF MOF MOF MOF MOF MOF MOF MOF MOF蒙特卡洛模拟的蒙特卡洛模拟密度函数理论密度函数理论金属-有机的框架.更多相关视频
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