First Principles Interpretation of Cyclohexane Dehydrogenation Process Using Pt
スポンサーリンク
概要
- 論文の詳細を見る
In this present study, we investigate cyclohexane (C6H12) dehydrogenation process using a Pt cluster by performing total energy calculations based on density functional theory (DFT). We consider the process where cyclohexane initially approaches a Pt3 cluster. After interacting with the Pt cluster, the Pt cluster draws an H atom from the cyclohexane, and an H–Pt bond is formed. With a C–H bond broken, the cyclohexyl intermediate (C6H11) desorbs from the Pt cluster. Since the most stable structures of C6H10 and C6H9 are obtained by removing H atoms from the adjacent C atoms of the cyclohexane, we suggest that cyclohexane dehydrogenation process involves the sequential cleavage of one H atom at a time from the cyclohexane.
- Published by the Japan Society of Applied Physics through the Institute of Pure and Applied Physicsの論文
- 2005-01-15
著者
-
Dino Wilson
Department Of Applied Physics Osaka University
-
Kasai Hideaki
Department Of Applied Physics Faculty Of Engineering Osaka University
-
Tsuda Muneyuki
Department Of Applied Physics Osaka University
-
Watanabe Susumu
Department Of Chemistry College Of Science And Engineering Aoyama Gakuin University
-
Nakanishi Hiroshi
Department Of Biological Science And Technology Tokyo University Of Science
-
Nakanishi Hiroshi
Department of Applied Physics, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan
-
Tsuda Muneyuki
Department of Applied Physics, Osaka University, Suita, Osaka 565-0871, Japan
-
Watanabe Susumu
Department of Applied Physics, Osaka University, Suita, Osaka 565-0871, Japan
関連論文
- SO_2 Reaction on Cu(100): SO_3 Structure and Formation : Density Functional Theory Investigation(Condensed matter: structure and mechanical and thermal properties)
- 29pPSB-66 Stability of Three-Hydrogen Clusters on Graphene
- 26aRJ-1 Discriminating hydrogen structures on graphite
- Identifying Hydrogen Atoms on Graphite(Condensed matter : electronic structure and electrical, magnetic, and optical properties)
- 22aPS-77 A comparative investigation on the effect of oxygen atom and molecules in the reactive ion etching of NiO thin films
- 25pPSB-32 A Density Functional Theory-based Investigations on Reactive Ion Etching on NiO Thin Films
- 25pPSB-34 Hydrogen atom quantum scattering on platinum
- Amino Acid Adsorption Effects on Nanotube Electronics
- Polybutylene Terephthalate Adhesion on Metals : A Density Functional Theory Investigation
- 22pYE-12 A Study on the Adhesion of Poly(Butylene Terephthalate) on Aluminum
- 19aXF-9 Fuel cell design : the diffusion of hydrogen on platinum
- Examining Poly(Phenylene Sulfide) Adhesion using Cluster Models (第45回真空に関する連合講演会プロシーディングス--2004年10月27日〜29日,大阪)
- Density Functional Calculations for H2 Adsorption on Fe(OH)3 by Considering Molecular Orientation (第45回真空に関する連合講演会プロシーディングス--2004年10月27日〜29日,大阪)
- 27aXD-11 Amino acid adsorption on single-walled carbon nanotubes
- 26pXD-10 A nanoscale inspection on the adhesion of some thermoplastics on aluminum
- Electric and Magnetic Properties of Co-filled Carbon Nanotube(Condensed Matter : Electronic Structure, Electrical, Magnetic and Optical Properties)
- First Principles Study of Electric and Magnetic Properties of Benzene-Iron Multiple-Decked Sandwich Chain(Condensed matter: electronic structure and electrical, magnetic, and optical properties)
- First-Principles Calculations for Chemical Reaction between Sodium Diethyldithiocarbamate and Transition-Metal (Cr) atom to Produce Cr(DDC)_3 and Cr(DDC)_2ODDC
- Density Functional Study for Chemical Reaction between Cr and Fe with Sodium Diethyldithiocarbamate (NaDDC)
- Density Functional Theory Investigation of One-Dimensional Organic-Metallic Multiple-Decked Sandwich Model (第45回真空に関する連合講演会プロシーディングス--2004年10月27日〜29日,大阪)
- Spin Polarization of a Multiple-decked Sandwich Clusters : M(C_6H_6)_2(M = Mn, Fe, Co)(Condensed Matter : Electronic Structure, Electrical, Magnetic and Optical Properties)
- Magnetic-Adsorbate-Induced Spin Polarization in Carbon Materials : Two Fe Atoms on Planar C_ and C_H_8 (Atomic and Molecular Physics)
- 22aYE-4 First principles study of H_2 interaction with Fe(OH)_3 : Effect of molecular orientation on the ortho-para H_2 conversion
- 22aYC-1 Effect of Hydrogen termination on the spin polarization of a carbon material doped with iron atom
- 28pPSB-51 Spin polarization of a carbon material induced by iron atoms
- New Method to Enhance the ortho-para H_2 Conversion by using Dynamical Quantum Filtering Effect and Steric Effect
- Molecular Orientation Dependence of o-p Conversion of H_2 Scattered from a 3d Impurity Sitting on a Metal Oxide Surface
- 29pPSA-34 Molecular Orientation Dependence of o-p H_2 Conversion in Scattering Process
- H/Pd(111) Absorption and Desorption Dynamics : Hydrogen-Induced Lattice Relaxation Effects
- Probing Local Surface Reactivity With Hydrogen Molecules : Realizing an Atom/Molecule Scanning Probe
- Magnetic Properties of Fe Thin Films on Cu(111)(Condensed Matter : Electronic Structure, Electrical, Magnetic and Optical Properties)
- Effects of Oxygen Vacancies on the Electronic States in Copper Oxides
- Dynamics of STM-Induced Acetylene Dissociation on Cu (100)
- Quantum Dynamics of Abstraction in H(g)+H(a)/Cu(111) : Direct (Eley-Rideal) and Indirect (Hot-Atom) Processes
- Scattering Dynamics of Hydrogen Molecules on Metal Alloy Surfaces : Probing Local Surface Reactivity with Hydrogen Molecules
- Lifetime of Shockley States on Metal Surfaces : Condensed Matter: Electronic Properties, etc.
- Effects of Correlation between Molecular Diffraction and Rotational Excitation on the Scattering Dynamics of H_2 from Cu(001) : Condensed Matter: Structure, etc.
- Spatial and Spectroscopic Profiles of the Kondo Resonance for a Single Magnetic Atom on a Metal Surface under an External Magnetic Field
- Dissociative Adsorption Dynamics of H_2(D_2) on Metal Alloy Surfaces : A First Step Towards Surface Reaction Design/Control : Condensed Matter: Structure, etc.
- A Model Calculation for the Dissociative Scattering of Hydrogen Molecules from Metal Surfaces
- Dynamics of STM-Induced CO Desorption from Cu(111)
- Rotational Alignment in the Associative Desorption Dynamics of Hydrogen Molecules from Metal Surfaces
- Rotational Effects in the Dissociative Adsorption Dynamics of Hydrogen on a Pd Surface
- Magnetoresistance of Metallic Multilayers
- Conductance Oscillations in a Quantum Wire with a Ring Geometry
- Effects of Confining Geometry on Ballistic Transport in Quantum Wires
- Correlation of genetic etiology with response to β-adrenergic blockade among symptomatic patients with familial long-QT syndrome
- Ballistic Transport in Mesoscopic Systems
- Quantum States and Diffusion of Lithium Atom Motion on a Graphene
- The Role of Ferromagnetic Substrate in the Reactivity of Pt/Fe Overlayer : A Density Functional Theory Study
- Dynamical Cluster Approximation in Disordered Systems with Magnetic Impurities(Condensed Matter : Electronic Structure, Electrical, Magnetic and Optical Properties)
- 25pPSA-6 Behavior and Properties of a Quantum Dot-AB Ring System II
- 30aPS-54 Behavior and Properties of a Quantum Dot - AB Ring System
- Effect of RKKY interaction on the system of two magnetic atoms on a metal surface at finite temperatures
- The Adsorption of NO on Various Metal Tape-Porphyrins : A First-Principles Study(Condensed matter: electronic structure and electrical, magnetic, and optical properties)
- Diameter Dependent Magnetic and Electronic Properties of Single-Walled Carbon Nanotubes with Fe Nanowires
- 20aPS-49 Dynamic Calculations on Hydrogen-Pt(111) Surface Reactions
- 30aPS-47 Molecular Rotational Effects on the Dissociation and Sticking of H_2 on a Pt(111) Surface
- Effects of Virtual Electron Transitions between Image States on Electron Dynamics at Metal Surfaces
- Effect of Relaxation of Secondary Electrons and Holes on Time-Resolved Two-Photon Photoemission from Cu(111)
- Theory of Time-Resolved Two-Photon Photoemission from a Metal Surface: the Effect of Coulomb Interactions between Electrons : Condensed Matter: Electronic Properties, etc.
- Effect of Coulomb Interactions between Photoexcited Electrons and Holes on Time-Resolved Two-Photon Photoemission from a Metal Surface
- Adsorption of Fe and Co Nanowires to (3, 3) Single-Walled Carbon Nanotubes
- 25pPSB-76 H_2 Dissociative Adsorption on CO-Precovered Pt(111) Surface
- 30aPS-68 A Density Functional Calculations on Single-Walled Carbon Nanotubes Filled with Fe Wire on Ni(111)
- Ground State Magnetic Properties of Fe Nanoislands on Cu(111)(Condensed Matter : Electronic Structure, Electrical, Magnetic and Optical Properties)
- Hydrogen-Induced Lattice Relaxation Effects on the Absorption and Desorption of H on a Li(100) Surface
- 20pGL-1 Modeling of Structural Changes Induced by Electron Transport through Adsorbed Molecule on Surface : Melamine on Cu (100)
- 15aPS-78 Interaction of glycine with single-walled carbon nanotubes
- 25pPSB-33 First-principles study of halogen-assisted atom abstraction from Cu(111)
- 18pTB-13 Computational NanoMaterials Design : From Basics to Actual Applications
- On the ^Mn Nuclear Spin-Lattice Relaxation in MnF_2
- On Determination of Chemisorption Geometry from Angle-Risolved Core-Level X-Ray Photoemission
- An Influence of Intra-Atomic Coulomb Interaction on Band Type of Jahn-Teller Effect in V_3Si
- Model Calculation of Dissociative Chemisorption of Hydrogen Molecule on Metal Surfaces
- 22pWA-6 水素エネルギー基盤技術での計算マテリアルデザインの展開(領域11,領域4合同シンポジウム:コンピュテーショナル・マテリアルズ・デザイン(CDM^[○!R])先端研究事例,領域11,統計力学,物性基礎論,応用数学,力学,流体物理)
- Stable Hydrogen Configurations between Graphite Layers
- First Principles Studies on the Interaction of a Hydrogen Atom with a Single-Walled Carbon Nanotube
- Rotational and Vibrational Coupling Effects on the Dissociative Adsorption and Associative Desorption Dynamics of D_2/Cu(111)
- Site-Dependent Vibrationally Assisted Sticking Effect on H2–Si(001)$2\times 2$ Surface Interactions
- Spin Polarization Effects on O2 Dissociation from Heme-O2 Adduct
- Stable Structures of Fe Nanowires on Cu(111)
- Spin Polarization Effects on O_2 Dissociation from Heme-O_2 Adduct
- Ab Initio Study of H_2 Desorption from Magnesium Hydride MgH_2 Cluster(Condensed Matter : Electronic Structure, Electrical, Magnetic and Optical Properties)
- Ab Initio Study of Cyclohexane Dehydrogenation with a Transition Metal (Pt, Pd, Ni and Cu) Atom (Condensed Matter : Electronic Structure, Electrical, Magnetic and Optical Properties)
- 26pTG-3 The Influence of Mn on the Adsorption of H_2 and O on Ni(111) Surface
- Kondo Effect in the Systems of Magnetic Trimers on a Metal Surface
- Critical Crossover Between Yosida--Kondo Dominant Regime and Magnetic Frustration Dominant Regime in the System of a Magnetic Trimer on a Metal Surface
- Effect of Lithium Absorption at Tetrahedral Site and Isomorphic Substitution on Montmorillonite Properties: A Density Functional Theory Study
- Potential Energy of H2 Dissociation and Adsorption on Pt(111) Surface: First-Principles Calculation
- Realizing a Carbon-Based Hydrogen Storage Material
- First Principles Interpretation of Cyclohexane Dehydrogenation Process Using Pt
- Reactive Ion Etching of NiFe Thin Films from First-Principles Study: A Case Study
- Molecular Orientation Dependence of o–p Conversion of H2 Scattered from a 3d Impurity Sitting on a Metal Oxide Surface
- Effect of RKKY Interaction on the Scanning Tunneling Spectra of a Classic Kondo System —Two Magnetic Atoms Adsorbed on a Metal Surface—
- W(110)上の Co/Ni 多重層における磁気異方性の理論的研究
- Rotational Effects on the Dissociative Adsorption and Abstraction Dynamics of O
- Rotational Effects on the Dissociative Adsorption and Abstraction Dynamics of O₂/Al(111)
- Electric and Magnetic Properties of Co-filled Carbon Nanotube(Condensed Matter : Electronic Structure, Electrical, Magnetic and Optical Properties)
- Tunneling Effect in Dissociative Adsorption of O_2 on Pt(001) Surface