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关于评估石墨烯的碳捕获性能,使用粒子群优化

Megha Rajeevan¹, Chris John¹, Rotti Srinivasamurthy Swathi¹

¹School of Chemistry, Indian Institute of Science Education and Research Thiruvananthapuram (IISER TVM), Thiruvananthapuram 695 551, India. swathi@iisertvm.ac.in.

Physical chemistry chemical physics : PCCP

|August 27, 2024

概括

石墨烯 (GYs) 在碳捕获方面表现有前途. 研究人员发现,这些多孔的碳膜对二氧化碳 (CO2) 具有较高的选择性,而不是 (N2) 吸附.

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:

气候变化迫切需要开发技术来限制人为排放.
基于碳的固体吸附剂正在探索有效的碳捕获.
石墨烯 (GYs) 是一类多孔碳膜,具有气体吸附和分离的潜力.

研究的目的:

为了研究特定的石墨烯材料 (γ-GY-1,γ-GY-2,γ-GY-4) 的CO2和N2吸附特性.
为了评估这些石墨膜的CO2/N2选择性.
确定二氧化碳和二氧化在石墨烯上首选的吸附几何和结合能.

主要方法:

采用粒子群集优化 (PSO) 来对单元和二元CO2/N2集群进行全球最小几何搜索.
利用经验性的分子间力场配方,包括伦纳德-斯,改进了伦纳德-斯,白金汉和库伦比电位.
模拟了使用各种双向潜力的中间相互作用.

主要成果:

在 γ-GY-1 上吸附时,结合能是最高的,其次是 γ-GY-2.
二氧化物分子优先结合毛孔中心,而二氧化碳分子则表现出更高的聚类倾向.
预测的相互作用能量表明,在所有三个研究的γ-GYs中,对CO2的选择性高于N2.

结论:

研究的石墨烯材料显示出选择性二氧化碳捕获的巨大潜力.
了解吸附机制和几何结构对于设计先进的碳捕获材料至关重要.
这些发现有助于开发有效的技术来缓解气候变化.

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