Isabela C. Man

TL;DR: In this article, a large database of HO* and HOO* adsorption energies on oxide surfaces was used to analyze the reaction free energy diagrams of all the oxides in a general way.

TL;DR: The combination of first-principles theoretical analysis and experimental methods offers an understanding of manganese oxide oxygen electrocatalysis at the atomic level, achieving fundamental insight that can potentially be used to design and develop improved electrocatalysts for the ORR and the OER and other important reactions of technological interest.

TL;DR: The surface phase diagram and the volcano describing the catalytic activity are combined and it is found that the reaction mechanism differs depending on catalyst material, which means that the chlorine evolution activity is high for a wide range of oxygen binding energies.

TL;DR: In this paper, the trends in adsorption energies of the intermediates of the oxygen reduction and evolution reactions on transition metals and their oxides are smoothly captured by the number of outer electrons.

TL;DR: An overview of a collaborative experimental and theoretical effort toward efficient hydrogen production via photoelectrochemical splitting of water into di-hydrogen and di-oxygen is presented in this article, where state-of-the-art experimental studies using hematite and TiO(2) functionalized with gold nanoparticles as photoanode materials, and theoretical studies on electro and photo-catalysis of water on a range of metal oxide semiconductor materials, including recently developed implementation of self-interaction corrected energy functionals.