Synopses & Reviews
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
Synopsis
This review volume highlights advances in both theoretical and experimental techniques and points out both the progress made and the challenges to overcome in the near future. The topics cover a broad spectrum going from surface characterization, investigation of thermodynamics and kinetics mechanistic pathways, electrochemical experiments and theory, multi-scale modeling applied to synthesis and growth processes such as electrodeposition, and corrosion reactions arising from the nanosize of electrocatalysts that affect their lifetime and activity.
Synopsis
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 Schr dinger 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.
Table of Contents
Chapter 1. "Characterization of alloy electrocatalysts by combined low-energy ion scattering spectroscopy and electrochemistry," by Stephanous Axnanda, Kyle Cummins, Manuel P. Soriaga, and D. Wayne Goodman Chapter 2. "Recent Advances in Theoretical Aspects of Electrocatalysis," E. Santos and W. Schmickler Chapter 3. "Computational Simulations on the Oxygen Reduction Reaction in Electrochemical Systems," by John A. Keith and Timo Jacob Chapter 4. "Molecular-Level Modeling of the Structure and Proton Transport with the Membrane-Electrode Assembly of Hydrogen Proton Exchange Membrane Fuel Cells," by Myvizhi Esai Selvan and David J. Keffer Chapter 5. "In situ Synchrotron Spectroscopic Studies of Electrocatalysis on Highly Dispersed Nanomaterials," by Sanjeev Mukerjee and Thomas Arruda Chapter 6. "Some recent studies on the local reactivity of O2 on Pt3 nanoislands supported on mono and bi-metallic backgrounds" by Juan Sotelo and Jorge M. Seminario Chapter 7. "Methanol Electro-Oxidation by Methanol Dehydrogenase Enzymatic Catalyst: A Computational Study," by N. B. Idupulapati and D. S. Mainardi Chapter 8. "Electrocatalytic Reactions of Chemisorbed Aromatic Compounds Revisited by ES, DEMS and STM," Manuel Soriaga et. al. Chapter 9. "A review of continuum electrochemical engineering models and a novel Monte Carlo approach to understand electrochemical behavior of lithium-ion batteries ," by Vinten D. Diwakar, S. Harinipriya, and Venkat R. Subramanian Chapter 10. "Challenges in the design of active and durable alloy nanocatalysts for fuel cells," by Perla B. Balbuena, Sergio R. Calvo, Rafael Callejas-Tovar, Zhihui Gu, Gustavo Ramírez-Caballero, Pussana Hirunsit, and Yuguang Ma Chapter 11. "IN-SITU SYNCHROTRON SPECTROSCOPIC STUDIES OF ELECTROCATALYSIS ON HIGHLY DISPERSED NANO-MATERIALS," by Sanjeev Mukerjee and Thomas Arruda