Adsorption of methanol, formaldehyde and formic acid on the Si(100)-2 × 1 surface: A computational study

Literature Information

Publication Date 2001-04-23
DOI 10.1039/B100343G
Impact Factor 3.676
Authors

Xin Lu, Qianer Zhang, M. C. Lin


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Abstract

The adsorption of methanol, formaldehyde and formic acid on the Si(100)-2 × 1 surface have been investigated by means of first-principles density functional cluster model calculations and ab initio ONIOM calculations. The dissociative adsorption of methanol on the Si(100) surface takes place readily, giving rise to Si–OCH3 and Si–H surface species. The reaction, occurring barrierlessly ia a stable chemisorbed state and the transition state for dissociation, is highly exothermic. The chemisorption of formaldehyde on the Si(100) surface is also barrierless and exothermic with the formation of a 4-member ring –SiCOSi– surface species. This result indicates that the carbonyl (CO) group can undergo cycloaddition onto the Si dimer on the Si(100) surface. The dissociative chemisorption of formic acid occurs readily on the Si(100) surface with the formation of unidentate formate surface species and H adatoms. Its exothermicity is higher than 60 kcal mol−1. The vibrational frequencies of the surface species produced by the chemisorption of the three C1 molecules have been calculated and compared with the available experimental data.

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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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