计算辅助设计用于 UiO-66 内二氧化碳活化的缺陷添加脂肪胺

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL

Physical Chemistry Chemical Physics Pub Date : 2024-10-11 DOI:10.1039/d4cp03223c

Gerard Pareras, Albert Rimola, Marco Taddei, Davide Tiana

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引用次数: 0

摘要

我们报告了二氧化碳吸附以及随后在脂肪族胺官能化的有缺陷 UiO-66 中形成氨基甲酸的过程。周期密度泛函理论（DFT）计算证实了二氧化碳与脂肪族胺的活化作用以及获得最终氨基甲酸的机理，这一过程的关键点是脂肪族胺之间形成氢键。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Computationally aided design of defect-appended aliphatic amines for CO2 activation within UiO-66

We report CO₂ adsorption and subsequent formation of carbamic acid within defective UiO-66 functionalised with aliphatic amines. Periodic Density Functional Theory (DFT) calculations confirm the activation of CO₂ with the aliphatic amines and the mechanism followed to obtain the final carbamic acid, the key point in this process is the formation of hydrogen bonding between the aliphatic amines.

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来源期刊

Physical Chemistry Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

5.50

自引率

9.10%

发文量

2675

审稿时长

2.0 months

期刊介绍： Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.