Álvaro Valdés

TL;DR: In this article, the authors investigated the relative stability of different surface terminations of TiO2 interacting with H2O and analyzed the overpotential needed for the electrolysis and photoelectrolysis of water.

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.

TL;DR: The photo-oxidation of water on the monoclinic P2(1)/nWO(3) (200, 020, and 002) surfaces is investigated using density functional theory calculations, employing the PW91-generalized gradient approximation, and the method developed by Norskov et al.

TL;DR: In this article, the photo-oxidation of water on the rutile TiO2 (110) surface was investigated using density functional theory calculations using a stable (TiO2)26 cluster.

TL;DR: This work presents a fifteen-dimensional vibrational mode following calculation along the minimum energy path (MEP) of the dissociative chemisorption of CH(4) on Ni(111), based on density functional theory (DFT), and finds that pre-exciting the symmetric stretch vibration should be approximately 3 times as efficient in promoting reaction as pre- Exciting the asymmetric stretch vibrations.