Gerard Pareras, Albert Rimola, Marco Taddei, Davide Tiana
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引用次数: 0
Abstract
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.
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.
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