Title Theory and experiment in electrocatalysis / Perla B. Balbuena, Venkat R. Subramanian, editors

Published New York : Springer, ©2010

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Description 1 online resource (xxiv, 578 pages) : illustrations (some color) Series Modern aspects of electrochemistry, 0076-9924 ; no. 50 Modern aspects of electrochemistry ; no. 50. 0076-9924 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 Summary Topics in Number 50 include: Investigation of alloy cathode Electrocatalysts A model Hamiltonian that incorporates the solvent effect to gas-phase density functional theory (DFT) calculations DFT-based theoretical analysis of ORR mechanisms Structure of the polymer electrolyte membranes (PEM) ORR investigated through a DFT-Green function analysis of small clusters Electrocatalytic oxidation and hydrogenation of chemisorbed aromatic compounds on palladium Electrodes New models that connect the continuum descriptions with atomistic Monte Carlo simulations ORR reaction in acid revisited through DFT studies that address the complexity of Pt-based alloys in electrocatalytic processes Use of surface science methods and electrochemical techniques to elucidate reaction mechanisms in electrocatalytic processes In-situ synchrotron spectroscopy to analyze electrocatalysts dispersed on nanomaterials From reviews of previous volumes: "Continues the valuable service that has been rendered by the Modern Aspects series."--Journal of Electroanalytical Chemistry "Extremely well-referenced and very readable ... Maintains the overall high standards of the series."--Journal of the American Chemical Society Analysis chemie chemistry oppervlakten surfaces grensvlak interface elektrochemie electrochemistry nanotechnologie nanotechnology katalyse catalysis Chemistry (General) Chemie (algemeen) Bibliography Includes bibliographical references and index Notes Print version record Subject Electrocatalysis. Electrocatalysis -- Experiments Electrocatalysis -- Case studies Electrocatalysis -- Research SCIENCE -- Chemistry -- Physical & Theoretical. Chimie. Science des matériaux. Electrocatalysis Genre/Form Case studies Form Electronic book Author Balbuena, Perla B. Subramanian, Venkat R. ISBN 9781441955944 1441955941 1282980718 9781282980716 1441955933 9781441955937

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