CO2 Capture with PEI: A Molecular Modeling Study of the Ultimate Oxidation Stability of LPEI and BPEI,ACS Engineering Au

当前位置： X-MOL 学术 › ACS Eng. Au › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

CO2 Capture with PEI: A Molecular Modeling Study of the Ultimate Oxidation Stability of LPEI and BPEI
ACS Engineering Au ( IF 4.3 ) Pub Date : 2022-12-01 , DOI: 10.1021/acsengineeringau.2c00033
Wim Buijs ₁

Affiliation

Amine resins are frequently studied to capture CO₂ from industrial emission sources and air. Polyethylene imine (PEI) is a typical example showing relatively high CO₂ uptake and not too energy demanding desorption of CO₂. For practical application, its oxidation stability is of great importance. In this DFT study, the ultimate oxidation stability of the two forms of PEI, linear PEI (LPEI) and branched PEI (BPEI), is investigated. First, the oxidation stability order for amines was determined using small amine clusters: primary > secondary > tertiary amines. Using LPEI and BPEI structure-related clusters, it turned out that under optimal conditions, the formation of α-amino hydroperoxide of PEI is the rate-determining step. Optimal conditions are the total absence of initiators like transition-metal ions, NO_x, O₃, or hydrocarbons and the presence of H₂O and CO₂. All computational results are in line with experimental results.

中文翻译：

PEI 捕获 CO2：LPEI 和 BPEI 最终氧化稳定性的分子模型研究

经常研究胺树脂以从工业排放源和空气中捕获 CO _{2 。}聚乙烯亚胺 (PEI) 是一个典型的例子，显示出相对较高的 CO _{2吸收和对 CO}₂解吸的能量要求不太高. 对于实际应用，其氧化稳定性非常重要。在这项 DFT 研究中，研究了两种形式的 PEI，即线性 PEI (LPEI) 和支链 PEI (BPEI) 的最终氧化稳定性。首先，使用小胺簇确定胺的氧化稳定性顺序：伯胺 > 仲胺 > 叔胺。使用 LPEI 和 BPEI 结构相关簇，事实证明，在最佳条件下，PEI 的 α-氨基氢过氧化物的形成是决速步骤。最佳条件是完全不存在过渡金属离子、NO _x、O ₃或碳氢化合物等引发剂，并且存在 H ₂ O 和 CO ₂。所有的计算结果都与实验结果相符。

更新日期：2022-12-01

点击分享查看原文

点击收藏

阅读更多本刊新发论文