Quantum chemical and vibrational investigation of sodium exchanged γ-alumina surfaces

Literature Information

Publication Date 2007-03-07
DOI 10.1039/B700541E
Impact Factor 3.676
Authors

Mathieu Digne, Pascal Raybaud, Philippe Sautet, Denis Guillaume, Hervé Toulhoat


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Abstract

The sodium cation is well known as an efficient poison of γ-alumina surface acidity. This poisoning effect has been revealed both by characterization methods and catalytic tests. In this work, we propose an accurate model of sodium exchanged γ-alumina surfaces. On realistic models of hydroxylated γ-alumina surfaces, the location of sodium cation is determined by the use of density functional theory (DFT) methods. For the (100) and (110) surfaces of γ-alumina, the sodium cation is found in a solvated state within an inner solvation sphere complex. Its coordination sphere is constituted by O–μ2, O–μ3 and HO–μ1 surface groups. The stretching frequency of these HO–μ1 groups is shifted, leading to the appearance of a new band predicted and observed at about 3754 cm−1 on the IR spectrum.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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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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