Theory and Experiment in Electrocatalysis

ISBN-13: 9781489982292 / Angielski / Miękka / 2014 / 578 str.

Perla B Balbuena;Venkat R Subramanian

Opis

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 Schrodinger 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."

Spis treści

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.

Blurb

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