Energy storage technology has already proven to offer great opportunities for technological progress. A clear example of this is the indispensable role of the Li-ion rechargeable battery, making possible the revolution of portable electronics. But far away from previous achievements, energy storage technology possess a significant potential to offer a number of new economic and environmental benefits by means of replacing systems powered by fossil fuels (such as electric vehicles) and balancing the fluctuating generation of renewable power sources to facilitate their penetration in the electrical grid. In the quest to find new sustainable materials for batteries, quantum chemistry computation is an exciting starting point. Computational predictions of the performance of energy materials are now sufficiently mature to be applied successfully in many cases. In particular, density functional theory is helping in the experimental discovery of new materials or extracting important insights from known compounds. Here I will discuss a selection of our most exciting examples [1-8] of recent work in this area.
(In collaboration with Oier Arcelus, Nebil A. Katcho, Ariel Lozano and others.)

[1] T. Deng et al., Nat. Commun. 2017 (in press).
[2] L. Buannic et al., Chem. Mater. 2017, 29, 1769.
[3] N. A. Katcho et al., Adv. Energy Mater. 2017, 7, 1601477.
[4] B. Morgan et al., J. Mater. Chem. A 2016, 4, 17180.
[5] I. Landa-Medrano et al., J. Phys. Chem. Lett. 2016, 7, 1161.
[6] L. Lander et al., Phys. Chem. Chem. Phys. 2016, 18, 14509.
[7] A. Saracibar et al., Phys. Chem. Chem. Phys. 2016, 18, 13045.
[8] V. Riffet et al., J. Phys. Chem. C 2016, 120, 4259.

Dr. Javier Carrasco obtained his PhD in 2006 from the Universitat de Barcelona. In 2007 he joined the Theory Department of the Fritz Haber Institute of the Max Planck Society, Berlin, as an Alexander von Humboldt fellow, working in the area of water-metal interfaces using density functional theory. In 2009 he moved to University College London, as a Newton International fellow. Following this, in 2011 he moved to Instituto de Catálisis y Petroleoquímica del Consejo Superior de Investigaciones Científicas, Madrid, as a Ramón y Cajal fellow. Since September 2013 he leads the Computational Studies group at the CIC Energigune. His research aims at understanding important phenomena in surface-, materials-, and nano-science in the power storage field. Using concepts from quantum mechanics, solid state physics,  and statistical mechanics, he applies and develops methods and computer simulations to study processes of relevance to energy materials - such as the properties of ion insertion and extraction in electrodes and chemical reactions at surfaces. Rechargeable batteries and fuel cells are major focuses of his work.