Quantum dynamics study of the Langmuir-Hinshelwood H+H recombination mechanism and H-2 formation on a graphene model surface

Quantum dynamics study of the Langmuir-Hinshelwood H+H recombination mechanism and H-2 formation on a graphene model surface

We examine in this paper the associative desorption of two hydrogen atoms on a slab model that mimics a C(0 0 0 1) surface. Initially the two separated H atoms are physisorbed onto the graphene surface, then diffuse and recombine and H2 gets desorbed into the gas phase. We use density functional the...

Бүрэн тодорхойлолт

Номзүйн дэлгэрэнгүй
Үндсэн зохиолчид:	Kerkeni, B, Clary, D
Формат:	Journal article
Хэл сонгох:	English
Хэвлэсэн:	2007

Ижил төстэй зүйлс

Effectiveness factors in spherical catalyst particles: Langmuir-Hinshelwood rate equations.
-н: Knudsen, Christian White.
Хэвлэсэн: (2021)

Quantum dynamics and kinetics of the abstraction reactions by H atoms of primary and secondary hydrogens in C3H8
-н: Kerkeni, B, зэрэг
Хэвлэсэн: (2005)

Heterogeneously Catalyzed Esterification Reaction: Experimental and Modeling Using Langmuir- Hinshelwood Approach
-н: Nada S. Ahmedzeki, зэрэг
Хэвлэсэн: (2013-12-01)

DFT Investigation of Ammonia Formation via a Langmuir–Hinshelwood Mechanism on Mo-Terminated δ‑MoN(0001)
-н: Muhammad Sajid, зэрэг
Хэвлэсэн: (2022-01-01)

Ab initio rate constants from hyperspherical quantum scattering: application to H+C2H6 and H+CH3OH.
-н: Kerkeni, B, зэрэг
Хэвлэсэн: (2004)

Quantum reactive scattering of H + hydrocarbon reactions.
-н: Kerkeni, B, зэрэг
Хэвлэсэн: (2006)

The effect of the torsional and stretching vibrations of C2H6 on the H + C2H6 --> H2 + C2H5 reaction.
-н: Kerkeni, B, зэрэг
Хэвлэсэн: (2005)

Ab initio rate constants from hyperspherical quantum scattering: application to H + CH4 --> H2 + CH3.
-н: Kerkeni, B, зэрэг
Хэвлэсэн: (2004)

Quantum dynamics calculations of the Mu+CH4 -> MuH+CH3 reaction rate constants
-н: Kerkeni, B, зэрэг
Хэвлэсэн: (2006)

Evaluasi Model Langmuir-Hinshelwood untuk Kinetika Adsorpsi Besi(III) pada 2-Merkaptobenzotiazol-Zeolit Alam
-н: Sriyanti Sriyanti, зэрэг
Хэвлэсэн: (2004-08-01)

Quantum scattering study of the abstraction reactions of H atoms from CH3NH2
-н: Kerkeni, B, зэрэг
Хэвлэсэн: (2007)

Kinetic isotope effects in the reactions of D atoms with CH4, C2H6, and CH3OH: Quantum dynamics calculations
-н: Kerkeni, B, зэрэг
Хэвлэсэн: (2004)

Modelling and Dynamic Simulation of One-Dimensional Isothermal Axial Dispersion Tubular Reactors with Power Law and Langmuir-Hinshelwood-Hougen Watson Kinetics
-н: Almoruf Olajide Fasola Williams
Хэвлэсэн: (2021-10-01)

Part I: The kinetics of thiophene hydrogenolysis. Part II: Effectiveness factors for porous catalysts: Langmuir-Hinshelwood kinetic equations.
-н: Roberts, George Willard.
Хэвлэсэн: (2021)

Langmuir-Hinshelwood-Hougen-Watson model for the study of photodegradation properties of zinc oxide semiconductor nanoparticles synthetized by Peumus boldus
-н: R.C. Villarreal, зэрэг
Хэвлэсэн: (2022-05-01)

Mixing Rules Formulation for a Kinetic Model of the Langmuir-Hinshelwood Semipredictive Type Applied to the Heterogeneous Photocatalytic Degradation of Multicomponent Mixtures
-н: John Wilman Rodriguez-Acosta, зэрэг
Хэвлэсэн: (2014-01-01)

A full-dimensional quantum dynamical study of vibrational relaxation in H-2+H-2
-н: Pogrebnya, S, зэрэг
Хэвлэсэн: (2002)

Vibrational relaxation in H-2+H-2: full-dimensional quantum dynamical study
-н: Pogrebnya, S, зэрэг
Хэвлэсэн: (2003)

Graphene Langmuir-Schaefer films Decorated by Pd Nanoparticles for NO2 and H2 Gas Sensors
-н: Kostiuk Dmytro, зэрэг
Хэвлэсэн: (2019-04-01)

QM/MM Study of the H2 Formation on the Surface of a Water Ice Grain Doped With Formaldehyde: Molecular Dynamics and Reaction Kinetics
-н: Boutheïna Kerkeni, зэрэг
Хэвлэсэн: (2022-03-01)

Quantum dynamics of the abstraction reaction of H with cyclopropane.
-н: Shan, X, зэрэг
Хэвлэсэн: (2014)

QUANTUM REACTIVE SCATTERING OF 4-ATOM REACTIONS WITH NONLINEAR GEOMETRY - OH+H-2-]H2O+H
-н: Clary, D
Хэвлэсэн: (1991)

A reduced dimensionality quantum mechanical study of the H + HCF3 ↔ H2 + CF3 reaction.
-н: Shan, X, зэрэг
Хэвлэсэн: (2013)

QUANTUM SCATTERING CALCULATIONS ON H2O+H-]H2+OH AND ISOTOPES - ROTATIONAL DISTRIBUTIONS AND CROSS-SECTIONS
-н: Nyman, G, зэрэг
Хэвлэсэн: (1993)

Quantum scattering and quasi-classical trajectory calculations for the H(2)+OH reversible arrow H(2)O+H reaction on a new potential surface
-н: Pogrebnya, S, зэрэг
Хэвлэсэн: (2000)

H-2 dissociation on metal surfaces: Six-dimensional approximate quantum calculations
-н: Munn, N, зэрэг
Хэвлэсэн: (1996)

Ab Initio rate constants from hyperspherical quantum scattering: Application to H+C2H6 and H+CH3OH
-н: Kerkenl, B, зэрэг
Хэвлэсэн: (2004)

Quasiclassical trajectory study of the reaction H-2+OH->H2O+H: Comparison with quantum results
-н: Palma, J, зэрэг
Хэвлэсэн: (1997)

Quantum stereodynamics of four-atom reactions: theory and application to H(2)+OH <-> H(2)O+H
-н: Miranda, d, зэрэг
Хэвлэсэн: (1999)

Condensing Effect of Cholesterol on hBest1/POPC and hBest1/SM Langmuir Monolayers
-н: Pavel Videv, зэрэг
Хэвлэсэн: (2021-01-01)

Nuclear quantum effects on the structure and energetics of (H2O)6H+.
-н: Mella, M, зэрэг
Хэвлэсэн: (2005)

QUANTUM SCATTERING CALCULATIONS ON THE OH+H2(V=0,1), OH+D2, AND OD+H-2 REACTIONS
-н: Clary, D
Хэвлэсэн: (1992)

Rates of the reaction C2H3+H-2 -> C2H4+H
-н: Tautermann, C, зэрэг
Хэвлэсэн: (2006)

QUANTUM AND QUASICLASSICAL STUDY OF THE COLLINEAR REACTION O(3P)+H2-]OH+H USING A LEPS AND FITTED ABINITIO POTENTIAL-ENERGY SURFACE
-н: Clary, D, зэрэг
Хэвлэсэн: (1979)

Quantum theory of four-atom reactions using arrangement channel hyperspherical coordinates: Formulation and application to OH+H-2<->H2O+H
-н: Pogrebnya, S, зэрэг
Хэвлэсэн: (1997)

APPLICATION OF A DYNAMICAL S-MATRIX METHOD TO THE 3-DIMENSIONAL H+H2 EXCHANGE-REACTION
-н: Clary, D, зэрэг
Хэвлэсэн: (1979)

Zero temperature quantum properties of small protonated water clusters (H2O)(n)H+ (n=1-5)
-н: Mella, M, зэрэг
Хэвлэсэн: (2003)

Dynamics of Langmuir circulation in oceanic surface layers
-н: Gnanadesikan, Anand, 1967-
Хэвлэсэн: (2010)

Quantum effects in the abstraction reaction by H atoms of primary and secondary hydrogens in n-C4H10: a test of a new potential energy surface construction method.
-н: Shan, X, зэрэг
Хэвлэсэн: (2013)

Non-adiabatic Quantum Dynamics of the Dissociative Charge Transfer He++H2 → He+H+H+
-н: Dario De Fazio, зэрэг
Хэвлэсэн: (2019-04-01)