Energy harvested directly from sunlight offers a desirable approach toward fulfilling, with minimal environmental impact, the need for clean energy. Solar energy is a decentralized and inexhaustible natural resource, with the magnitude of the available solar power striking the earth’s surface at any one instant equal to 130 million 500 MW power plants.1 However, several important goals need to be met to fully utilize solar energy for the global energy demand. First, the means for solar energy conversion, storage, and distribution should be environmentally benign, i.e. protecting ecosystems instead of steadily weakening them. The next important goal is to provide a stable, constant energy flux. Due to the daily and seasonal variability in renewable energy sources such as sunlight, energy harvested from the sun needs to be efficiently converted into chemical fuel that can be stored, transported, and used upon demand. The biggest challenge is whether or not these goals can be met in a costeffective way on the terawatt scale.2

http://pubs.acs.org/doi/pdf/10.1021/cr1002326

Solar Water Splitting Cells

Trends in electrocatalytic activity of the oxygen evolution reaction (OER) are investigated on the basis of a large database of HO* and HOO* adsorption energies on oxide surfaces. The theoretical overpotential was calculated by applying standard density functional theory in combination with the computational standard hydrogen electrode (SHE) model. We showed that by the discovery of a universal scaling relation between the adsorption energies of HOO* vs HO*, it is possible to analyze the reaction free energy diagrams of all the oxides in a general way. This gave rise to an activity volcano that was the same for a wide variety of oxide catalyst materials and a universal descriptor for the oxygen evolution activity, which suggests a fundamental limitation on the maximum oxygen evolution activity of planar oxide catalysts.

Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces

The Atomic Simulation Environment (ASE) is a software package written in the Python programming language with the aim of setting up, steering, and analyzing atomistic simula- tions. In ASE, tasks are fully scripted in Python. The powerful syntax of Python combined with the NumPy array library make it possible to perform very complex simulation tasks. For example, a sequence of calculations may be performed with the use of a simple "for-loop" construction. Calculations of energy, forces, stresses and other quantities are performed through interfaces to many external electronic structure codes or force fields using a uniform interface. On top of this calculator interface, ASE provides modules for performing many standard simulation tasks such as structure optimization, molecular dynamics, handling of constraints and performing nudged elastic band calculations.

/pdf/the-atomic-simulation-environment-a-python-library-for-48jb1pkf0e.pdf

The Atomic Simulation Environment - A Python library for working with atoms

Design and synthesis of materials for efficient electrochemical transformation of water to molecular hydrogen and of hydroxyl ions to oxygen in alkaline environments is of paramount importance in reducing energy losses in water–alkali electrolysers. Here, using 3d-M hydr(oxy)oxides, with distinct stoichiometries and morphologies in the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER) regions, we establish the overall catalytic activities for these reaction as a function of a more fundamental property, a descriptor, OH–M2+δ bond strength (0 ≤ δ ≤ 1.5). This relationship exhibits trends in reactivity (Mn < Fe < Co < Ni), which is governed by the strength of the OH–M2+δ energetic (Ni < Co < Fe < Mn). These trends are found to be independent of the source of the OH, either the supporting electrolyte (for the OER) or the water dissociation product (for the HER). The successful identification of these electrocatalytic trends provides the foundation for rational design of ‘active sites’ for practical alkaline HER and OER electrocatalysts. Efficient electrochemical transformation of water to molecular hydrogen and of hydroxyl ions to oxygen in alkaline environments is important for reducing energy losses in water–alkali electrolysers. Insight into the activities of hydr(oxy)oxides on platinum catalyst surfaces for hydrogen and oxygen evolution reactions should prove significant for designing practical alkaline electrocatalysts.

Trends in activity for the water electrolyser reactions on 3d M(Ni,Co,Fe,Mn) hydr(oxy)oxide catalysts.

In vivo corrosion of four magnesium alloys and the associated bone response.

Environmental ChemistryAtlas D'équilibres Électrochimiques. Atlas of Electrochemical Equilibria in Aqueous Solutions. By Marcel Pourbaix. Translated by James A. Franklin, EtcElectrochemical ImpedanceAtlas of Electrochemical Equilibria in Aqueous SolutionsElectrochemical Techniques in Corrosion Science and EngineeringEffect of Mineral-OrganicMicroorganism Interactions on Soil and Freshwater EnvironmentsCorrosion EngineeringAtlas of Electrochemical Equilibria in Aqueous SolutionsHandbook of Corrosion DataSolved Problems in Electrochemistry for Universities and IndustryEquilibrium DiagramsCorrosionThe Aqueous Chemistry of Polonium and the Practical Application of its ThermochemistryElectrochemistry in TransitionCorrosion Tests and StandardsFundamentals of Electrochemical CorrosionAtlas of Electrochemical Equilibria in Aqueous SolutionsLectures on Electrochemical CorrosionAtlas of Electrochemical Equilibria in Aqueous SolutionElectrochemical and Optical Techniques for the Study and Monitoring of Metallic CorrosionAtlas of Electrochemical Equilibria in Aqueous SolutionsElectronics Packaging 3Atlas of Chemical and Electrochemical Equilibria in the Presence of a Gaseous PhaseElectrochemistry in Mineral and Metal Processing VATLAS OF ELECTROCHEMICAL EQUILIBRIA.Thermodynamics of Dilute Aqueous SolutionsAtlas of Chemical and Electrochemical Equilibria in the Presence of a Gaseous PhaseBiomaterialsCorrosion Mechanisms in Theory and PracticeAtlas d'équilibres électrochimiques. Atlas of electrochemical equilibria in aqueous solutions. By Marcel Pourbaix. Translated by James A. Franklin, etcAtlas of Electrochemical Equilibria in Aqueous SolutionsSilicon Nitride and Silicon Dioxide Thin Insulating FilmsElectrochemical Energy SystemsInorganic ChemistryThe DaguerreotypeStandard Potentials in Aqueous SolutionCorrosion Engineering and Cathodic Protection HandbookMicroelectronic Applications of Chemical Mechanical PlanarizationAtlas of Electrochemical Equilibria in Aqueous SolutionsAtlas of Electrochemical Equilibria in Aqueous Solutions

Marcel Pourbaix

Papers

Atlas of Electrochemical Equilibria in Aqueous Solutions

Atlas D-Equilibres Electrochimiques

Lectures on Electrochemical Corrosion

Applications of electrochemistry in corrosion science and in practice

Significance of Protection Potential in Pitting and Intergranular Corrosion