报告题目：Atomistic-level insight into the energy storage properties of layered transition metal oxides

报告人：Dr. Javier Carrasco

CIC Energigune, Albert Einstein 48, 01510 Miñano, Álava, Spain

主持人：张伟 教授、博士生导师

报告时间：2018年10月16日10:00

报告地点：吉林大学中心校区唐敖庆楼D429

举办单位：吉林大学材料科学与工程学院与汽车材料教育部重点实验室

摘要

Competing with the current energy storage technologies, rechargeable batteries present a high potential to replace systems powered by fossil fuels and balance the fluctuating generation of renewable power sources to facilitate their penetration in the electrical grid. This is the case of the Na-ion battery technology in which large scale prototypes have started to emerge.

Transition metal 2D layered oxides are promising cathode materials for Na-ion batteries. However, phase transitions involving different stacking sequences of the oxide layers often plague the electrochemistry of these materials during cycling, which strongly impacts in their electrochemical performance in terms of voltage potential, cyclability, polarization, and reaction redox mechanisms. Understanding the origin of these phase transitions is therefore timely and highly desirable, but it remains elusive.

Quantum chemistry computation is an effective starting point to elucidate the underlying mechanisms of such phase transitions and help rationalizing materials design. Here we discuss a selection of our most exciting examples of recent work in this area. In particular, we will focus on general concepts that emerge about how density functional theory calculations can provide valuable understanding into key thermodynamic and kinetic properties for a range of systems and processes such as phase stability, ion diffusion, and layer gliding.

报告人简介

Dr. Javier Carrasco obtained his PhD in 2006 from the Universitat de Barcelona. His Ph.D thesis was devoted to the theoretical description of point defects in metal oxides using ab initio quantum chemistry methods. 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, London, as a Newton International fellow. During this time he focused his research on the molecular-level understanding of ice formation on metal surfaces. 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. Much of his work during this time was centred upon theoretical catalysis for hydrogen production and hydrogenation of hydrocarbons, as well as the application of van de Waals density functionals to molecular adsorption on metal and oxide surfaces. 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.

ResearcherID: I-5488-2015; ORCID:http://orcid.org/0000-0003-3117-6933; ResearchGate:https://www.researchgate.net/profile/Javier_Carrasco2.