Theory and Experiment in Electrocatalysis

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

Texte du rabat

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

Résumé
Electrocatalysts are the heart of power devices where electricity is produced via conversion of chemical into electrical energy. - pressive advances in surface science techniques and in first pr- ciples computational design are providing new avenues for signi- cant improvement of the overall efficiencies of such power dev- es, especially because of an increase in the understanding of el- trocatalytic materials and processes. For example, the devel- ment of high resolution instrumentation including various electron and ion-scattering and in-situ synchrotron spectroscopies, elect- chemical scanning tunneling microscopy, and a plethora of new developments in analytical chemistry and electrochemical te- niques, permits the detailed characterization of atomic distribution, before, during, and after a reaction takes place, giving unpre- dented information about the status of the catalyst during the re- tion, and most importantly the time evolution of the exposed ca- lytic surfaces at the atomistic level. These techniques are c- plemented by the use of ab initio methods which do not require input from experimental information, and are based on numerical solutions of the time-independent Schrödinger equation including electron-electron and electron-atom interactions. These fir- principles computational methods have reached a degree of - turity such that their use to provide guidelines for interpretation of experiments and for materials design has become a routine practice in academic and industrial communities.

Contenu
Characterization of Alloy Electrocatalysts by Combined Low-Energy Ion Scattering Spectroscopy and Electrochemistry.- Recent Advances in Theoretical Aspects of Electrocatalysis.- Computational Simulations on the Oxygen Reduction Reaction in Electrochemical Systems.- Molecular-Level Modeling of the Structure and Proton Transport within the Membrane Electrode Assembly of Hydrogen Proton Exchange Membrane Fuel Cells.- Some Recent Studies on the Local Reactivity of O2 on Pt3 Nanoislands Supported on Mono- and Bi-Metallic Backgrounds.- Methanol Electro-Oxidation by Meth anol Dehydrogenase Enzymatic Catalysts: A Computational Study.- Electrocatalytic Reactions of Chemisorbed Aromatic Compounds: Studies by ES, DEMS, STM and EC.- A review of Continuum Electrochemical Engineering Models and a Novel Monte Carlo Approach to Understand Electrochemical Behavior of Lithium-Ion Batteries.- Challenges in the Design of Active and Durable Alloy Nanocatalysts for Fuel Cells.- Determination of Reaction Mechanisms Occurring at Fuel Cell Electrocatalysts Using Electrochemical Methods, Spectroelectrochemical Measurements and Analytical Techniques.- In-Situ Synchrotron Spectroscopic Studies of Electrocatalysis on Highly Dispersed Nano-Materials.