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Theory and experiment in electrocatalysis [electronic resource] / Perla B. Balbuena, Venkat R. Subramanian, editors.

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Bibliographic Details
Online Access: Full Text (via Springer)
Other Authors: Balbuena, Perla B., Subramanian, Venkat R.
Format: Electronic eBook
Language:English
Published: New York : Springer, ©2010.
Series:Modern aspects of electrochemistry ; no. 50.
Subjects:
Electrocatalysis.
Electrocatalysis > Experiments.
Electrocatalysis > Case studies.
Electrocatalysis > Research.
Table of Contents:
  • Note continued: 1. On Unmodified Pt Single Crystal Electrodes and Carbon Supports
  • 2. On Bimetallic Surfaces and Alloys on Different Supports
  • III. Theoretical Studies on the Oxygen Reduction Reaction
  • 1. Mechanistic Studies on the ORR
  • 2. Treating Electrolyte Effects
  • 3. Simulations on Bimetallic Alloy Surfaces
  • 4. Simulations on Low-Pt Electrocatalysts
  • IV. Methods
  • 1. DFT Calculations
  • (i). Finite Systems
  • (ii). Periodic Systems
  • 2. Thermodynamic Considerations
  • V. Results and Discussion
  • 1. Electrochemical Phase Diagram
  • 2. Oxygen Reduction Reaction (ORR)
  • (i). O2 Dissociation
  • (ii). OOH/H2O2 Formation
  • (iii). Influence of Water Solvation
  • (iv). Eley-Rideal Mechanisms
  • VI. Conclusions
  • Acknowledgements
  • References
  • ch. 4 Molecular-Level Modeling of the Structure and Proton Transport Within the Membrane Electrode Assembly of Hydrogen Proton Exchange Membrane Fuel Cells / David J. Keffer
  • I.Introduction
  • II. Morphology
  • 1. Introduction
  • 2. Molecular Models and Simulation Details
  • 3. Results and Discussions
  • (i). Visualization
  • (ii). Cluster Size Distribution and Connectivity
  • (iii). Pair Correlation Function
  • (iv). Hydronium Hydration Histogram
  • (v). Water Density Profile
  • (vi). Hydronium Orientation at the Interface
  • (vii). Critical Gap
  • III. Transport
  • 1.Introduction
  • 2. Coarse-Grained Reactive Molecular Dynamics Algorithm
  • 3. Proton Transport in Bulk Water
  • (i). Input from Macroscopic Model
  • (ii). Input from Quantum Mechanical Studies
  • (iii). Instantaneous Reaction and Local Equilibration
  • (iv). Simulation Details
  • (v). Results and Discussions
  • 4. Transport in Nafion
  • (i). Water and Vehicular Hydronium Diffusivities
  • (ii). Structural Diffusion of Protons
  • IV.Conclusions
  • Acknowledgements.
  • Note continued: References
  • ch. 5 Some Recent Studies on the Local Reactivity of O2 On Pt3 Nanoislands Supported on Mono- and Bi-Metallic Backgrounds / Jorge M. Seminario
  • I.Introduction
  • II. Methodology
  • III. Nanosystems
  • 1. Clusters and Complexes
  • 2. Reactive Sites
  • IV. DOS of BUBulkLK Co, Pt, Co3Pt, Ni, and Fe
  • V. Electronic Characterization of the O2-Substrate System (LDOS)
  • VI. Local Reactivity of a Bimetallic Surface: Co3Pt
  • 1. Electronic Characterization
  • VII. Local Reactivity of Supported Pt3 Islands
  • 1. Electronic Characterization
  • 2. Structural Characterization
  • 3. Binding and Dissociation Adsorption Energies
  • VII.Conclusions
  • Acknowledgements
  • References
  • ch. 6 Methanol Electro-Oxidation by Methanol Dehydrogenase Enzymatic Catalyst: A Computational Study / D.S. Mainardi
  • I.Introduction
  • 1. Enzymatic Catalysts for Fuel Cell Applications
  • 2. Methanol Dehydrogenase Enzyme
  • 3. Methanol Electro-oxidation by Methanol Dehydrogenase Enzymes
  • II. Methodology
  • III. Results and Discussion
  • 1. Methanol Dehydrogenase Active Site Models
  • 2. Methanol Electro-Oxidation Mechanisms
  • (i). Addition-Elimination Mechanism
  • (ii). Hydride Transfer Mechanism
  • (iii). Methanol A-E versus H-T Electro-Oxidation Mechanisms by MDH
  • IV.Conclusions
  • References
  • ch. 7 Electrocatalytic Reactions of Chemisorbed Aromatic Compounds: Studies by ES, DEMS, STM and EC / Manuel P. Soriaga
  • I.Introduction
  • II. Experimental Protocols
  • 1. Preparation of Single-Crystal Electrode Surfaces
  • 2. Interfacial Characterization
  • (i). Electron Spectroscopy (ES)
  • (ii). Scanning Tunneling Microscopy (STM)
  • (iii). Differential Electrochemical Mass Spectrometry (DEMS)
  • III. Chemisorption and Electrocatalytic Reactivity of Aromatic Compounds
  • 1. Benzene
  • (i). EC-STM.
  • Note continued: (ii). HREELS
  • (iii). DEMS
  • 2. Hydroquinone/Benzoquinone
  • (i). HREELS
  • (ii). EC-STM
  • (iii). DEMS
  • IV. Case for a Langmuir-Hinshelwood Mechanism
  • Acknowledgements
  • References
  • ch. 8 Review of Continuum Electrochemical Engineering Models and a Novel Monte Carlo Approach to Understand Electrochemical Behavior of Lithium-Ion Batteries / Venkat R. Subramanian
  • I.Introduction
  • II. Continuum Models for Predicting Battery Behavior
  • 1. Variables and Governing Equations in the Macro Scale
  • (i). Cathode
  • (ii). Separator
  • (iii). Anode
  • 2. Variables and Governing Equations on the Micro Scale
  • 3. Micro-Macro Scale Coupled Continuum Models
  • 4. Capabilities of Continuum Models
  • 5. Limitations of Continuum Models
  • III. Modeling of Electrochemical Processes at the Micro and Nano Scale
  • 1. Performance Characteristics of Cathode Materials for Lithium Ion Batteries
  • 2. Methodology
  • 3. Parameters Employed
  • 4. Results and Discussion
  • (i). Discharge Behavior of LiCoO2
  • (ii). Discharge Behavior of LiFePO4
  • 5. Perspectives
  • 6. Conclusions of the Present Work
  • IV. Scope for Future Work
  • List of Symbols
  • References
  • ch. 9 Challenges in the Design of Active and Durable Alloy Nanocatalysts For Fuel Cells / Y. Ma
  • I. Introduction
  • II. Activity of Nanoalloy Catalysts Towards the ORR
  • III. Surface Atomic Distribution of an Alloy Nanoparticle
  • IV. Dissolution of Surface Atoms in Acid Medium
  • V.Conclusions
  • Acknowledgements
  • References
  • ch. 10 Determination of Reaction Mechanisms Occurring at Fuel Cell Electrocatalysts Using Electrochemical Methods, Spectroelectrochemical Measurements and Analytical Techniques / C. Lamy
  • I.Introduction
  • II. Coupled Experimental Methods
  • 1. Infrared Reflectance Spectroscopy.
  • Note continued: 2. Electrochemical Quartz Crystal Microbalance (EQCM)
  • 3. Differential Electrochemical Mass Spectrometry (DEMS)
  • 4. Radiochemical Labeling
  • 5. High Performance Liquid Chromatography (HPLC)
  • III. CO Oxidation at Platinum Based Electrocatalysts
  • 1. Adsorption and Electro-Oxidation of CO at Pure Platinum Catalysts
  • 2. Adsorption and Electro-Oxidation of CO at Platinum Based Bimetallic Electrocatalysts
  • IV. Alcohol Oxidation at Platinum-Based Electrocatalysts
  • 1. Electro-Oxidation of Methanol
  • (i). IR Studies of CH3OH Adsorption and Oxidation at Smooth Pt Electrodes
  • (ii). FTIR Studies of CH3OH Adsorption and Oxidation at Pt-Ru Bulk Alloys
  • (iii). EQCM Studies of Methanol Adsorption and Oxidation
  • (iv). DEMS Study of Methanol Adsorption and Oxidation
  • (v). Radiochemical Labeling of Methanol Adsorption
  • (vi). Mechanism of the Electro-Oxidation of Methanol
  • 2. Electro-Oxidation of Ethanol
  • (i). IR Study of the Adsorption and Oxidation of Ethanol on Pt/C Catalysts
  • (ii). Comparison of Ethanol Electro-Oxidation on Pt and PtSn Catalysts
  • (iii). DEMS Study of Ethanol Electro-Oxidation on Pt-Based Catalysts
  • (iv). HPLC Investigation of Ethanol Electro-Oxidation on Pt Electrodes
  • (v). HPLC Analysis of Ethanol Oxidation on Dispersed Pt-Based Anodes of a DEFC
  • (vi). Detailed Mechanisms of Ethanol Oxidation at Pt-Based Electrodes
  • V. Oxygen Reduction Reaction (ORR)
  • 1. Electrochemical Methods: Rotating Disk Electrode (RDE) and Rotating Ring Disk Electrodes (RRDE)
  • 2. Electrochemical Quartz Crystal Microbalance (EQCM)
  • 3. Electrochemistry Coupled with Fourier Transform Infrared Spectroscopy (FTIRS)
  • VI.Conclusions
  • References
  • ch. 11 In-Situ Synchrotron Spectroscopic Studies of Electrocatalysis on Highly Dispersed Nano-Materials / Thomas Arruda
  • I.Introduction.
  • Note continued: II. Current State of the Art in Surface Science Tailored for Electrocatalysis Investigations
  • III. Synchrotron Methods as a Probe of Metal Reaction Centers at an Electrochemical Interface
  • IV. In-Situ Synchrotron Spectroscopy: Methodology and Practice
  • 1. Overview of the Underlying Principle and Data Analysis
  • (i). XANES
  • (ii). New In-Situ Site Specific Surface Probe Using Synchrotron Based XANES Spectroscopy: Some Recent Results
  • 2. EXAFS
  • V. Electrocatalysis for Low-Temperature Acid-Based Fuel Cells
  • 1. Oxygen Reduction Reaction on Pt and Pt Alloy Electrocatalysts
  • 2. Electrocatalysts for Anode Electrodes Using Pt Alloys
  • (i). Reformate Tolerant Electrocatalysts
  • (ii). Direct Methanol Oxidation
  • 3. Non Pt-Based Electrocatalysts
  • (i). Current State of the Art in Non-Pt Chalcogenide Electrocatalyst Systems
  • (ii). Oxygen Reduction on Unique Enzymatic Active Centers
  • VI. Understanding Electrocatalytic Pathways
  • 1. Nanocluster Morphology and Unique Reaction Environment
  • (i). Highly Dispersed Pt based Electrocatalysts: Issue of Particle Size
  • (ii). Nanophase Electrocatalysts: Surface Structure of Small Particles
  • (iii). Structural Effects on Electrocatalysis by Pt: Effect of Particle Size
  • 2. Alloy Electrocatalysts: Electronic and Structural Effects on Electrocatalytic Properties of Platinum Alloys
  • (i). Cathode
  • (ii). Water Activation Studies
  • (iii). Anode
  • 3. Chalcogenide Electrocatalysts
  • 4. Co-Porphyrin Systems
  • 5. XAS as a Probe in Enzymatic Fuel Cells
  • References.

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