Adsorption of methanol, formaldehyde and formic acid on the Si(100)-2 × 1 surface: A computational study
Literature Information
Xin Lu, Qianer Zhang, M. C. Lin
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.
Related Literature
Molecular QCA embedding in microporous materials
Alberto M. Pintus, Andrea Gabrieli, Federico G. Pazzona, Giovanni Pireddu, Pierfranco Demontis
DOI: 10.1039/C9CP00832B
Experimental and computational studies on ruthenium(ii) bis-diimine complexes of N,N′-chelate ligands: the origin of changes in absorption spectra upon oxidation and reduction
Susumu Yanagisawa, Kouji Inagaki, Yoshitada Morikawa
DOI: 10.1039/C8CP05016C
Actinyl cation–cation interactions in the gas phase: an accurate thermochemical study
Rulin Feng, Eric D. Glendening, Kirk A. Peterson
DOI: 10.1039/C9CP00760A
Laboratory EXAFS determined structure of the stable complexes in the ternary Ni(ii)–EDTA–CN− system
Zoltán Németh, Éva G. Bajnóczi, Bogdán Csilla, György Vankó
DOI: 10.1039/C9CP00982E
A self-powered phosphorene photodetector with excellent spin-filtering and spin-valve effects
Yongzhi Luo, Yiqun Xie, Xiang Ye, Yin Wang
DOI: 10.1039/C9CP00943D
The role of dispersion and anharmonic corrections in conformational analysis of flexible molecules: the allyl group rotamerization of matrix isolated safrole
Hongli Zhang, Justyna Krupa, Maria Wierzejewska, Malgorzata Biczysko
DOI: 10.1039/C9CP00926D
Atmospheric oxidation reactions of imidazole initiated by hydroxyl radicals: kinetics and mechanism of reactions and atmospheric implications
Zahra Safaei, Abolfazl Shiroudi, Ehsan Zahedi, Mika Sillanpää
DOI: 10.1039/C9CP00632J
You might also like
What are the main uses of 1H-Indazole-6-carbonitrile (CAS: 141290-59-7)?
1H-Indazole-6-carbonitrile finds applications in pharmaceuticals, where it serve...
How should waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) be handled?
Waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) should be collecte...
What industries use Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide (CAS: 68291-98-5)?
Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide is primarily used in pharmac...
Are there alternatives to Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxylate (CAS: 741709-66-0) in synthesis?
Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxyla...
How should waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) be handled?
Waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) should be manage...
What is 6-Formyl-2-pyridinecarboxylic acid (CAS: 499214-11-8)?
6-Formyl-2-pyridinecarboxylic acid is an organic compound with the molecular for...
What is the market or research trend for 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CAS: 900874-91-1)?
Research trends for this compound indicate a focus on its potential applications...
How is 9H-Tribenzo[b,d,f]azepine (CAS: 29875-73-8) typically synthesized?
9H-Tribenzo[b,d,f]azepine is typically synthesized via a multi-step process invo...
How is 1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (CAS: 1797982-51-4) typically synthesized?
1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxyli...
How should waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: 671820-52-3) be handled?
Waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: ...
Source Journal
Physical Chemistry Chemical Physics

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.











![4-Penten-1-yl 2-[(2-furylmethyl)(1H-imidazol-1-ylcarbonyl)amino]butanoate structure 4-Penten-1-yl 2-[(2-furylmethyl)(1H-imidazol-1-ylcarbonyl)amino]butanoate structure](https://static.chemtradehub.com/structs/101/101903-30-4-ac34.webp)


