Geometry and energetics of CO adsorption on hydroxylated UiO-66

文献情報

出版日 2019-02-05

DOI 10.1039/C8CP07778A

インパクトファクター 3.676

著者

Darren M. Driscoll, Diego Troya, Pavel M. Usov, Andrew J. Maynes, Amanda J. Morris, John R. Morris

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要旨

The metal–organic framework (MOF), UiO-66, contains Brønsted acidic and Lewis acidic sites that play an important role in sorption, separation, and potential catalytic processes involving small gaseous molecules. As such, studies into the sequestration and separation of CO within UiO-66 provides a fundamental understanding of small gas molecule adsorption within a highly porous, tunable and environmentally stable MOF. Infrared spectroscopic measurements, in combination with density functional theory, were employed to characterize the binding energetics between bridging hydroxyl groups at MOF nodes and the adsorbate, CO. Two unique binding configurations between CO and the μ3-OH groups were identified based on differing stretching vibrations of COads when interacting through the C- and O-atom of the molecule. Variable temperature infrared spectroscopy (VTIR) was employed to attain energetics of CO adsorption (−17 kJ mol−1) and isomerization from the carbonyl to the isocarbonyl configuration (4 kJ mol−1). Results suggest that CO–hydroxyl interactions, while weak in nature, play a critical role in CO adsorption within the confined pore environment of UiO-66.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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.

Geometry and energetics of CO adsorption on hydroxylated UiO-66

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