Energy conversion processes at heterogeneous interfaces: a quantum chemical perspective

Content of the lecture:

Global advances in industrialization are precipitating the rapid consumption of fossil fuel resources with increasing levels of atmospheric greenhouse gases. After the UN international conference on climate change (Paris 2015) and despite the recent political shift in USA, there is a worldwide consensus on implementing all possible actions to dislodge our dependence on oil, coal and natural gas. World sustainability requires viable sources of renewable energy and new technologies for its efficient conversion into commodities such as fuels or electricity.
Material Sciences play a pivotal role in optimizing the functional materials that are at the core of energy conversion devices. This is not a trivial task. The conversion of energy is the result of several physical and chemical processes that involve chemical reactions, charge and mass transport occurring across heterogeneous interfaces. Often, experimental techniques cannot dissect subtle features at the nanoscale that can hinder an effective design of new devices. Thus, the application of computational modeling tools with atomistic resolution represents an ongoing revolution in materials design and device development.
In this context, Quantum Mechanics (QM) offers an unbiased guide for characterizing the complex materials properties and predicting the key processes at the atomic scale. In particular, I will review our recent QM studies of electrode materials for energy conversion devices, from dye-sensitized solar cells to solid oxide electrochemical cells. These results will highlight the merits of Density Functional Theory for gaining qualitative insights on important materials properties. At the same time, we will discuss the limits of current standard approaches for complex reactions at heterogeneous interfaces, as for example the oxygen reduction reaction at electrode surfaces. A viable multi-scale scheme based on density functional embedding theory can solve these problems and can provide predictions in quantitative agreements with experiments. Future directions for the application of quantum chemistry to renewable energy technologies will be outlined.

Teacher: Prof. Michele Pavone

Michele Pavone is Associate Professor of Physical Chemistry and Electrochemistry at the University of Naples Federico II (Italy). Since 2012 he has been leading a research group that is devoted to the development and applications of quantum chemical methods, purposely tailored
to model and design heterogeneous functional materials for energy applications. His education includes research experiences in the groups of Vincenzo Barone (Italy), Carlo Adamo (France) and Emily A. Carter (USA). For his scientific achievements he was awarded the Roetti Prize 2016 by the Division of Computational and Theoretical Chemistry of the Italian Chemical Society (best researcher under 40), and he was profiled among the Emerging Investigators 2017 by the Journal of Materials Chemistry A (RSC).