Adsorption Site and Surface Temperature Effects in CO Formation on Pt(111):  A New Semiclassical Study

Cacciatore, M.; Christoffersen, Ebbe; Rutigliano, M.

doi:10.1021/jp040188z

Cited by 18 publications

(23 citation statements)

References 34 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Devereux and Meuwly recently showed that Morse potentials are essential to describe CO vibrations in MbCO. 25 Ta k i n g their Morse constants for Fe-bound CO (D e = 230.0 kcal/mol, β = 2.1/Å), values for free CO (D e = 249.65 kcal/mol, β = 2.34/Å, reported in ref 26), and Franzen's x e values, one finds 85, 14, and 1%, which is very close to the above calculation. Thus, a derivation of vibrational populations from Morse potentials of Fe-bound and unbound CO molecules can reproduce our experimental data.…”

supporting

confidence: 82%

Multiply Excited Vibration of Carbon Monoxide in the Primary Docking Site of Hemoglobin Following Photolysis from the Heme

Nuernberger

Lee

Bonvalet

et al. 2010

J. Phys. Chem. Lett.

View full text Add to dashboard Cite

Vous avez des questions? Nous pouvons vous aider. Pour communiquer directement avec un auteur, consultez la première page de la revue dans laquelle son article a été publié afin de trouver ses coordonnées. Si vous n'arrivez pas à les repérer, communiquez avec nous à PublicationsArchive-ArchivesPublications@nrc-cnrc.gc.ca. Questions?Contact the NRC Publications Archive team at PublicationsArchive-ArchivesPublications@nrc-cnrc.gc.ca. If you wish to email the authors directly, please see the first page of the publication for their contact information. NRC Publications Archive Archives des publications du CNRCThis publication could be one of several versions: author's original, accepted manuscript or the publisher's version. / La version de cette publication peut être l'une des suivantes : la version prépublication de l'auteur, la version acceptée du manuscrit ou la version de l'éditeur. For the publisher's version, please access the DOI link below./ Pour consulter la version de l'éditeur, utilisez le lien DOI ci-dessous.http://doi.org/10.1021/jz1006324Access and use of this website and the material on it are subject to the Terms and Conditions set forth at Multiply excited vibration of carbon monoxide in the primary docking site of hemoglobin following photolysis from the heme Nuernberger, Patrick; Lee, Kevin F.; Bonvalet, Adeline; Vos, Marten H.; Joffre, Manuel http://nparc.cisti-icist.nrc-cnrc.gc.ca/fra/droits L'accès à ce site Web et l'utilisation de son contenu sont assujettis aux conditions présentées dans le site

show abstract

supporting

confidence: 82%

Multiply Excited Vibration of Carbon Monoxide in the Primary Docking Site of Hemoglobin Following Photolysis from the Heme

Nuernberger

Lee

Bonvalet

et al. 2010

J. Phys. Chem. Lett.

View full text Add to dashboard Cite

show abstract

“…In the former case, instead of a single site the surface exhibits a distribution of active surface sites each of which having different binding energy and energy barriers to reactions. This effect has been also explored in semiclassical MD calculations for CO formation and CO oxidation catalyzed by Pt(111) [21].…”

Section: (Some) Cases Studiedmentioning

confidence: 99%

Molecular Dynamics Studies on Fundamental Molecular Surface Processes

Cacciatore

Rutigliano

2011

AIP Conference Proceedings

Self Cite

View full text Add to dashboard Cite

Abstract. In this contribution, we give examples of results recently obtained in fundamental molecular dynamics studies and DFT electronic structure calculations performed on prototype surface processes due to the interaction of atomic and molecular oxygen, nitrogen, hydrogen, C on substrates of different nature. The discussed systems are known to be among the most important heterogeneous systems relevant to laboratory and natural gas-surface systems. The surface processes followed in the MD simulations include atom recombination reactions, dissociative chemisorption, adsorption and adsorption/desorption of atoms and molecules. Correlations between the dynamics of the surface processes and the molecular properties of the gas-phase particles and the structural behaviours of the surfaces will be highlighted. GENERAL CONSIDERATIONSThe chemi and physisorption of atoms and molecules on solid surfaces can lead to a large number of chemicophysical processes of great interest in many important research fields both from a fundamental and technological point of view: material science and plasma-chemical processes, aerothermodynamics, interstellar chemistry and others. Among the many possible molecular processes active at surfaces, we mention the direct and indirect inelastic scattering (desorption and adsorption/desorption processes), sticking, chemical reactions, charge transfer and charge neutralization, formation of volatile surface radicals. Each of these processes is active in a specific range of collisional energies according to the behaviours of the surfaces involved in the interaction. The data needed in kinetic modeling of the chemistry at the gas-surface interlayer, as for example in kinetic Monte Carlo simulation, are: state-selected and global recombination coefficients, state-to-state dissociation probabilities, distributions in angles and energies of the scattered particles, energy accommodation coefficient, diffusion coefficients etc. Of key importance is the dependence of the collisional coefficients on the surface parameters ( surface site and surface structure, corrugation, surface contamination), and on the molecular parameters of the gas-phase particles hitting the surface (translational and internal energy content, incident angles). Unfortunately, contrary to gas-phase processes where large database of state-to-state rate constants and cross-sections are available[see for example [1,2], the collisional data for heterogeneous processes needed by the plasma-chemistry and plasma-physics community are rather sparse.In this contribution we focus on two classes of heterogeneous processes: inelastic direct desorption and indirect adsorption-desorption, and molecule formation after atom recombination at surfaces. Special attention is given to the latter reactive process. This reaction can be both an important channel for surface atom abstraction and an effective source of energetically activated molecules. Recombination reactions can follow three basic mechanisms.According to the Langmuir-Hinshelwood (L-H) m...

show abstract

“…The method is quite involved from a formal point of view, nevertheless is computationally feasible and gives a realistic, accurate picture of the dynamics of the molecular surface processes. The method has been applied to the study of several heterogeneous systems assumed as prototype systems in molecular dynamics investigations: H 2 /Cu [7,8]; H/graphite [2,3], CO [9]; N,N 2 ,O,O 2 /SiO 2 [10,11].…”

Section: Molecular Dynamics Calculationsmentioning

confidence: 99%

H∕D Recombination on Graphite and Tungsten: Collisional Data Relevant to Astrochemistry and Plasma-wall Interaction for Fusion

Rutigliano

Cacciatore

Zhu³

et al. 2009

AIP Conference Proceedings

Self Cite

View full text Add to dashboard Cite

Adsorption Site and Surface Temperature Effects in CO Formation on Pt(111): A New Semiclassical Study

Cited by 18 publications

References 34 publications

Multiply Excited Vibration of Carbon Monoxide in the Primary Docking Site of Hemoglobin Following Photolysis from the Heme

Multiply Excited Vibration of Carbon Monoxide in the Primary Docking Site of Hemoglobin Following Photolysis from the Heme

Molecular Dynamics Studies on Fundamental Molecular Surface Processes

H∕D Recombination on Graphite and Tungsten: Collisional Data Relevant to Astrochemistry and Plasma-wall Interaction for Fusion

Contact Info

Product

Resources

About