Calculations of the site specific stretching frequencies of CO adsorbed on Li+/ZSM-5

文献信息

发布日期 2004-11-05
DOI 10.1039/B414296A
影响因子 3.676
作者

D. Nachtigallová, P. Nachtigall, O. Bludský


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摘要

Interaction of the CO molecule with Li+ within ZSM-5 was investigated by means of the combined quantum mechanics/interaction potential function method. Both, C-on and O-on species were considered. The scaling method based on the linear correlation between CO bond length and stretching frequency has been applied to calculate CO frequencies in CO(OC)–Li+/ZSM-5 adsorption complexes. Three types of C-on adsorption complexes with different r(CO) bond lengths, ν(CO) frequencies, and CO binding energies were identified. The calculated IR spectra of CO adsorbed on the Li+/ZSM-5 system show three distinctive bands at about 2194 cm−1, 2187 cm−1 and 2183 cm−1 for C-on complexes and at about 2116 cm−1, 2114 cm−1 and 2104 cm−1 for O-on complexes, in excellent agreement with experimental data. Calculated adsorption energies and CO stretching frequencies were used for the simulation of the IR spectra at various CO coverages.

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DOI: 10.1039/C5PY90060C

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来源期刊

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 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.

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