Quantum Chemistry as a Tool for Addressing Global Energy Needs and Related Environmental Challenges

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'Energy' - extraction of fossil and nuclear fuels and the production of electricity (or e.g. transportation fuels) from these and other sources - is the single largest global industry. Access to cheap and plentiful energy, 'powering the planet', underpins much of modern society and lifestyle. Resulting challenges are correspondingly huge, and many of these are related to the waste produced along the way. Indeed, global warming caused by human activity (primarily carbon dioxide emissions, the waste from burning fossil fuels) has emerged as perhaps the most pressing environmental challenge of our time. Reducing carbon dioxide emissions requires invention, development and deployment of carbon-neutral energy production on a large scale. Other waste products from fossil fuels such as mercury (Hg), liberated during coal combustion, are harmful as well. Likewise, radioactive contamination resulting from mining, nuclear energy conversion and weapons production is one of the leading environmental challenges. In the proposed research, we will use the tools of computational quantum chemistry to address specific molecular level chemical questions related to the overall energy theme. Specifically, we focus on (i) actinide chemistry, (ii) environmental mercury (Hg) chemistry, (iii) solar (carbon-free) energy, notably dye-sensitized solar cells (DSSC). An immediate need arises for new models and methods of increased complexity, and hence (iv) we will develop new methods and adapt others to the problems at hand. In area (i) we will concentrate on the environmental chemistry of uranium, neptunium and plutonium, as well as complexes formed with the 'pacman' ligand, a system that provides fundamental insight into the chemistry of these elements. In area (ii), we will study aqueous systems and the interaction of Hg with ice. For the DSSC research, (iii), we aim at dramatic device improvements, by computationally studying novel DSSC dyes. (iv) We will develop new methods for solvation (solution environment) and adapt modern, efficient and accurate methods such as high-throughput computing to the problems at hand.