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)
スポンサーリンク
概要
- 論文の詳細を見る
H2 adsorption on Fe(OH)3 is investigated by using the density functional theory (DFT) for the H2 molecular orientation θ = 10° with respect to the surface normal and that for the H2 molecular orientation θ = 70°. From the PES results of H2-Fe(OH)3 system, we find that for the H2 molecular orientation θ = 10°, a potential well is at Z = 4.2 Å with a depth of around 4.4 meV while for the H2 molecular orientation θ = 70°, a potential well is at Z = 3.0 Å with a depth of around 17.7 meV. The small binding energy and the positions of potential well with respect to the surface of these adsorption states are typical for physisorption.
- 日本真空協会の論文
- 2005-03-20
著者
-
Dino W
Osaka Univ. Osaka
-
NAKANISHI Hiroshi
Department of Precision Science and Technology and Applied Physics, Osaka University
-
KASAI Hideaki
Department of Precision Science and Technology and Applied Physics, Osaka University
-
Dino W
Department Of Physics Osaka University
-
Muhida Rifki
Department Of Precision Science & Technology And Applied Physics Osaka University
-
Roman Tanglaw
Division Of Precision Science And Technology And Applied Physics Osaka University
-
Roman Tanglaw
Department of Applied Physics, Osaka University
-
SUSANTO Agus
Department of Applied Physics, Osaka University
-
KISHI Tomoya
Department of Applied Physics, Osaka University
-
DINO Wilson
Physics Department, De La Salle University
-
Kasai Hideaki
Department Of Applied Physics Osaka University
-
Susanto Agus
Department Of Applied Physics Osaka University
-
Kishi Tomoya
Department Of Applied Physics Osaka University
-
Dino W
Department Of Applied Physics Osaka University
-
Kasai Hideaki
Department Of Applied Physics Faculty Of Engineering Osaka University
-
Kasai Haruo
Department Of Electronics Chiba University
-
Dino Wilson
Physics Department De La Salle University
-
Nakanishi Hiroshi
Department Of Precision Science & Technology And Applied Physics Osaka University
-
Nakanishi Hiroshi
Department Of Electronic Engineering Faculty Of Engineering Yamanashi University:(present Address) Sanken Electric Co. Ltd.
-
Nakanishi Hiroshi
Department Of Biological Science And Technology Tokyo University Of Science
-
Dino Wilson
Department of Applied Physics, Osaka University
-
Nakanishi Hiroshi
Department of Applied Physics, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan
-
Muhida Rifki
Department of Applied Physics, Osaka University, Suita, Osaka 565-0871
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
- Realizing a Carbon-Based Hydrogen Storage Material
- 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
- Model Calculations for Giant Magnetoresistance in Metallic Superlattices
- 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
- 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
- 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
- Structures of Caulerpa Cell Wall Microfibril Xylan with Detection of β-1,3-Xylooligosac-charides as Revealed by Matrix-assisted Laser Desorption Ionization/Time of Flight/Mass Spectrometry
- Structures and Spasmolytic Activities of Derivatives from Sesquiterpenes of Alpinia speciosa and Alpinia japonica
- 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
- A Model Calculation for Photo-Stimulated Desorption
- Electronic States near Metal-Insulator Interface
- Ballistic Transport in the Bent Quantum Wire
- Density Functional Study on the Interaction of Hydrogen with Pt_3Ti(111)
- Theoretical Investigation of Electric and Magnetic Properties of Benzene-Vanadium Sandwich Complex Chain
- Novel non-apoptotic morphological changes in neurons of the mouse hippocampus following transient hypoxic-ischemia
- 22pPSB-6 First Principles Calculations on Dissociative Adsorption of O_2 on Pt/Fe(001)
- Density Functional Theory Investigation on the Dissociation and Adsorption Processes of N2 on Pd(111) and Pd3Ag(111) Surfaces
- Molecular and Electronic Tuning of Si/Carbon Nanotube Hybrid System
- Stable Hydrogen Configurations between Graphite Layers
- First Principles Studies on the Interaction of a Hydrogen Atom with a Single-Walled Carbon Nanotube
- Effective Pathway for Hydrogen Atom Adsorption on Graphene (Condensed Matter: Structure, Mechanical and Thermal Properties)
- Effective Pathway for Hydrogen Atom Adsorption on Graphene
- Site-Dependent Vibrationally Assisted Sticking Effect on H2–Si(001)$2\times 2$ Surface Interactions
- 13aXF-7 Dissociative Adsorption of H_2 On A Geometrically Corrugated Surface of Si(001)
- Stable Structures of Fe Nanowires on Cu(111)
- 27aXD-10 Hydrogen-Hydrogenase and Oxygen-Hemoglobin/Myoglobin Reaction Dynamics, Functionality and Their Control I : Structure and Energetics
- 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
- Effects of Long-Wave Ultraviolet (UVA) Radiation on MgCl_2-Dependent Structural Transition of Chromatin in Isolated Chicken Liver Nuclei
- EFFECTS OF ELECTROCONVULSIVE SHOCK ON MOUSE-KILLING BEHAVIOR (MURICIDE) IN OLFACTORY BULBECTOMIZED RATS