Ab Initio 对CH4,CO2,H2和N2分离的二元离子的选 在Chabazite Zeolite中的分离
Ayoub Daouli1, Jérôme Rey1,2, El Hassane Lahrar2
1Laboratoire de Physique et Chimie Théoriques, CNRS, Université de Lorraine, 54506 Vandœuvre-lès-Nancy, France.
Langmuir : the ACS journal of surfaces and colloids
|November 6, 2023
概括
这项研究选了Chabazite zeolites中的双价离子用于气体分离. -CHA对选择性二氧化碳 (CO2) 吸附有希望,而Ca (II) 对 (H2) 和CO2有利.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 化学工程是化学工程的重要组成部分.
背景情况:
- 高效的气体分离对于生物气升级,碳捕获和储存等能源过程至关重要.
- 阴离子交换的沙巴酸热石显示出这些应用的潜力.
- 之前的研究集中在单价离子上,需要对双价离子进行研究.
研究的目的:
- 为了系统地选双价的离子交换的沙巴化氧化物,以检测气体吸附选择性.
- 为了研究离子体类型和位置对CO2/CH4,N2/CH4和N2/H2分离的吸附性质的影响.
- 为了确定关键气体分离的最佳热带石结构.
主要方法:
- 使用周期密度函数理论 (DFT) 计算与分散校正.
- 系统地选廉价和可用的双价 (Ca (II),Mg (II),Zn (II),Fe (II),Sn (II),Cu (II)) 的方法.
- 在300K的初始分子动力学模拟被用于验证.
主要成果:
- -CHA对二氧化碳 (CO2) 吸附具有最高的选择性,甲 (CH4) 的影响最小.
- (II) 作为选择性吸附 (H2) 和二氧化碳的有利离子出现.
- 没有一个测试的阴离子对CH4丰富的混合物中的优选 (N2) 和H2捕获有效.
结论:
- 双价阴离子的选择和位置显著影响沙巴的气体吸附选择性.
- 交换Mg-CHA和Ca (II) 的沙巴酸盐在特定的气体分离应用中表现有前途.
- 理论计算对于设计高效吸附剂,用于与能源相关的气体分离至关重要.
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